1-Octanethiol

146.29

146.29

1733101

203-918-1

42GO2PA46L

1493

41903

1228

DTXSID4026894

Water-white liquid

29309070

1

4.21 (estimated)

Clear colorless Liquid

0.8433 g/cm³ @ Temp: 20 °C

-49.2 °C

86 °C @ Press: 15 Torr

55 °F

n 20/D 1.452(lit.)

Not miscible in water.

Store below +30°C.

Vapour pressure, kPa at 25°C: 0.06

Relative vapour density (air = 1): 5.0

Oral-Rat LD50: 2000 mg/kg

Open flame is flammable; emit toxic sulfur oxide gas in case of heat

vol% in air: 0.8

Mild odor

Henry's Law constant = 2.3X10-2 atm-cu m/mol at 25 °C (est)

Gibbs Heat of Formation = 44.6 kJ/mol|5.98 mg/cu m = 1 ppm|BP = 86 °C at 15 mm Hg|Hydroxyl radical reaction rate constant = 5.0X10-11 cu cm/molec-sec at 25 °C (est)

Flammable. Insoluble in water.

Sulfides, Organic

1-OCTANETHIOL is incompatible with the following: Oxidizers, reducing agents, strong acids & bases, alkali metals (NIOSH, 2016).

Class II Combustible Liquid: Fl.P. at or above 100°F and below 140°F.

III

9

UN 1170 3/PG 2

3

11-67-65-50/53-43-36/37-20-36/37/38

7-16-57-45-36/37/39-29-26

F,N,Xn,Xi

The warehouse is ventilated, low temperature and dry; stored and transported separately from food, acids and oxidants

Stable. Incompatible with strong acids, strong oxidizing agents, alkali metals.

P261-P280-P305 + P351 + P338

H315-H317-H319-H335

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Oxidizers, reducing agents, strong acids and bases, alkali metals.

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion and poison hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. (ERG, 2016)|Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Above 69 °C explosive vapour/air mixtures may be formed.|Flammable - 2nd degree, Reactive - 1st degree

|Warning|H315 (39.22%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 176 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H227: Combustible liquid [Warning Flammable liquids]|P210, P260, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P309+P311, P312, P314, P322, P330, P337+P313, P363, P370+P378, P403+P233, P403+P235, P405, and P501

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. SPILL: Increase, in the downwind direction, as necessary, the isolation distance shown above. FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: Fully encapsulating, vapor-protective clothing should be worn for spills and leaks with no fire. ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. SMALL SPILL: Absorb with earth, sand or other non-combustible material and transfer to containers for later disposal. Use clean, non-sparking tools to collect absorbed material. LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2016)

Skin: Wear appropriate personal protective clothing to prevent skin contact. Eyes: Wear appropriate eye protection to prevent eye contact. Wash skin: The worker should immediately wash the skin when it becomes contaminated. Remove: Work clothing that becomes wet or significantly contaminated should be removed and replaced. Change: No recommendation is made specifying the need for the worker to change clothing after the work shift. (NIOSH, 2016)|/Wear/ protective gloves, safety spectacles, and /use/ ventilation, local exhaust, or breathing protection.|Wear appropriate personal protective clothing to prevent skin contact.|Wear appropriate eye protection to prevent eye contact.|Respirator Recommendations: Up to 5 ppm: (Assigned Protection Factor = 10) Any chemical cartridge respirator with organic vapor cartridge(s)/(Assigned Protection Factor = 10) Any supplied-air respirator.|For more Personal Protective Equipment (PPE) (Complete) data for 1-OCTANETHIOL (8 total), please visit the HSDB record page.|(See protection codes)

Combustible

Explosive limits , vol% in air: 0.8-?

Alcohol foam.

Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent and remove to safe place. (Extra personal protection: filter respirator for organic gases and vapours.) Do NOT let this chemical enter the environment.

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.|The worker should immediately wash the skin when it becomes contaminated.|Work clothing that becomes wet or significantly contaminated should be removed and replaced.|/Upon contact with eyes/, first rinse with plenty of water for several minutes (remove contact lenses if easily possible), then take to a doctor.

/1-Octanethiol/ is mildly irritating to the eyes, the skin and the respiratory tract. .../May cause/ redness /to/ skin and eyes.

Recommended Exposure Limit: 15 Min Ceiling Value: 0.5 ppm (3.0 mg/cu m).

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT let this chemical enter the environment.

Fireproof. Separated from strong bases, strong acids and oxidants.

No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.

The substance is mildly irritating to the eyes, skin and respiratory tract. The substance may cause effects on the central nervous system. Exposure at high levels could cause lowering of consciousness.

NO open flames. Above 69 °C use a closed system and ventilation.

Use ventilation, local exhaust or breathing protection.

Protective gloves.

Wear safety spectacles.

| 2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.| 2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.| 1 - Materials that in themselves are normally stable but that can become unstable at elevated temperatures and pressures.

moderately toxic

Lipophilic thiol compounds interact spectrally with liver microsomes from phenobarbital-treated rats. N-octanethiol competitively displaced metyrapone and n-octane from the active site of cytochrome P450.

LD50 Rat oral 2000 mg/kg|LD50 Rat dermal 2000 mg/kg|LD50 Rabbit dermal 2.0 mL/kg

1-Octanethiol's production and use as a polymerization conditioner and in synthesis(1) may result in its release to the environment through various waste streams(SRC).

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 930(SRC), determined from a structure estimation method(2), indicates that 1-octanethiol is expected to have low mobility in soil(SRC). Volatilization of 1-octanethiol from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.3X10-2 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1-Octanethiol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.42 mm Hg(SRC), determined from a fragment constant method(4). Insufficient data are available to determine biodegradability of 1-octanethiol(SRC) but its linear alkyl chemical structure would suggest that biodegradation may be an important environmental fate process in soil(5).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 930(SRC), determined from a structure estimation method(2), indicates that 1-octanethiol is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.3X10-2 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3.6 hours and 5 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 35(SRC), from an estimated log Kow of 4.2(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Insufficient data are available to determine biodegradability of 1-octanethiol(SRC) but its linear alkyl chemical structure would suggest that biodegradation may be an important environmental fate process in water(8).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-octanethiol, which has an extrapolated vapor pressure of 0.42 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-octanethiol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 8 hours(SRC), calculated from its rate constant of 5.0X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 1-Octanethiol does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

The rate constant for the vapor-phase reaction of 1-octanethiol with photochemically-produced hydroxyl radicals has been estimated as 5.0X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 8 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 1-Octanethiol is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2). 1-Octanethiol does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

An estimated BCF of 35 was calculated for 1-octanethiol(SRC), using an estimated log Kow of 4.2(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC), provided the compound is not metabolized by the organism(SRC).

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-octanethiol can be estimated to be 930(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-octanethiol is expected to have low mobility in soil.

The Henry's Law constant for 1-octanethiol is estimated as 2.3X10-2 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-octanethiol is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). 1-Octanethiol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Octanethiol is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 0.42 mm Hg(3).

1-Octanethiol was identified as a volatile component of cooked beef flavor(1).

Occupational exposure to 1-octanethiol may occur through inhalation and dermal contact with this compound at workplaces where 1-octanethiol is produced or used. (SRC)

Simple aliphatic and aromatic thiols undergo S-methylation in mammals to produce the corresponding methyl thioether or sulfide. Methylation is catalysed by thiopurine methyltransferase in the cytoplasm and thiol methyltransferase in microsomes, and both reactions require S-adenosyl-l-methionine as a methyl group donor. Thiopurine methyltransferase is present in human liver, kidney, and erythrocytes; preferential substrates for this enzyme include aromatic and heterocyclic thiols. S-Methylation of aliphatic thiols is catalysed by microsomal thiol methyltransferase, and the resulting methyl thioether (sulfide) metabolite would undergo S-oxidation to give the methyl sulfoxide and methyl sulfone analogues as urinary products. Thiols may react with glutathione and other endogenous thiol substances to form mixed disulfides. Both microsomal and cytoplasmic thioltransferasess have been reported to catalyse the formation of mixed disulfides. The resulting mixed disulfides can undergo reduction back to thiols, oxidative desulfuration, or oxidation to a sulfonic acid via the intermediate thiosulfinate and sulfinic acids. The principal form in the circulation would probably be a mixed disulfide formed with albumin. /Simple thiols/

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: TOXIC; may be fatal if inhaled, ingested or absorbed through skin. Inhalation or contact with some of these materials will irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. (ERG, 2016)

Eye: If this chemical contacts the eyes, immediately wash the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Contact lenses should not be worn when working with this chemical. Skin: If this chemical contacts the skin, immediately wash the contaminated skin with soap and water. If this chemical penetrates the clothing, immediately remove the clothing, wash the skin with soap and water, and get medical attention promptly. Breathing: If a person breathes large amounts of this chemical, move the exposed person to fresh air at once. If breathing has stopped, perform mouth-to-mouth resuscitation. Keep the affected person warm and at rest. Get medical attention as soon as possible. Swallow: If this chemical has been swallowed, get medical attention immediately. (NIOSH, 2016)|(See procedures)

Fresh air, rest. Refer for medical attention.

Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

/SRP:/ Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 m1/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Administer activated charcoal ... . Cover skin burns with dry sterile dressings after decontamination ... . /Sulfur and related compounds/|/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious. Early intubation at the first sign of upper airway obstruction may be necessary. Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . Treat seizures with diazepam ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors for hypotension with a normal fluid volume. Watch for signs of fluid overload ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Sulfur and related compounds/

/SIGNS AND SYMPTOMS/ Inhalation /may cause/, cough, sore throat, headache, nausea, vomiting, and dizziness.|/SIGNS AND SYMPTOMS/ /1-Octanethiol/ is mildly irritating to the eyes, the skin and the respiratory tract. The substance may cause effects on the central nervous system. Exposure at high levels may result in lowering of consciousness.|/SPECIAL STUDIES/ The oral and inhalation toxicity of n-octylmercaptan ... is similar to that of butane- and hexanethiol.

1-octanethiol

The substance can be absorbed into the body by inhalation and by ingestion.|inhalation, ingestion, skin and/or eye contact

irritation eyes, skin, nose, throat; lassitude (weakness, exhaustion), cyanosis, increased respiration, nausea, drowsiness, headache, vomiting

Cough. Sore throat. Headache. Nausea. Vomiting. Dizziness.

Redness.

Redness.

Eyes, skin, respiratory system, blood, central nervous system

All other basic organic chemical manufacturing|1-Octanethiol: ACTIVE|Thiols can be prepared by a variety of methods. The most-utilized of these synthetic methods for tertiary and secondary thiols is acid-catalyzed synthesis; for normal and secondary thiols, the most-utilized methods are free-radical-initiated, alcohol substitution, or halide substitution; for mercaptoalcohols, the most-utilized method is oxirane addition; and for mercaptoacids and mercaptonitriles, the most-utilized methods are Michael-type additions. /Thiols/

Method: NIOSH 2510; Procedure: gas chromatography, sulfur-specific FPD; Analyte: 1-octanethiol; Matrix: air; Detection Limit: 0.2 ug per sample.

Fire Hazards -> Flammable - 2nd degree, Reactive - 1st degree|Environmental transformation -> Pesticide transformation products (metabolite, successor)

1-octanethiol is a known environmental transformation product of Pyridate.