Benzyl mercaptan

124.2

124.20

605864

202-862-5

OS34A21OBZ

229567|41897

DTXSID6026664

Colorless liquid|Water-white, mobile liquid

2930909090

1

2.5 (est)

Clear colorless to light yellow Liquid

1.05 g/cm³

-30 °C

194-195 °C

158 °F

1.566

Not miscible or difficult to mix in water.

Store below +30°C.

4.7X10-1 mm Hg at 25 deg C (est)

>4 (vs air)

Oral-rat LD50: 493 mg/kg;Abdominal cavity-mouse LD50: 100 mg/kg

Open flame is flammable; it decomposes under heat or meets acid to produce toxic sulfur oxide gas; reacts with oxidant

1%(V)

Repulsive, garlic-like odor

FLAVOR THRESHOLD VALUES OF BENZYL MERCAPTAN IN WATER: 1.0 UG/L. /FROM TABLE/

Henry's Law constant = 2.1X10-4 atm-cu m/mol at 25 °C (est)

VAP: 71.8 mm Hg at 120.766 °C (observed)|Can react vigorously with oxidizing materials and oxidizes in air to dibenzyl disulfide.|Hydroxyl radical reaction rate constant = 4.5X10-11 cu cm/molec-sec at 25 °C (est)

III

6.1

2810

3

22-23-50/53

23-26-36/37/39-45-61-60

XT8650000

T,N

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

Harmful/Lachrymator

Stable. Combustible.

P260-P301 + P312 + P330-P304 + P340 + P310-P403 + P233

H302-H330

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.

Can react vigorously with oxidizing materials.|Oxidizes in air to dibenzyl disulfide.

Benzyl mercaptan is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

EPA/Office of Pollution Prevention and Toxics; High Production Volume (HPV) Challenge Program's Robust Summaries and Test Plans. Available from: http://www.epa.gov/chemrtk/viewsrch.htm on Benzenemethanethiol (100-53-8) as of June 2, 2005.

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 1595 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Danger|H227: Combustible liquid [Warning Flammable liquids]|P210, P260, P261, P264, P270, P271, P280, P284, P301+P312, P304+P340, P310, P312, P320, P330, P370+P378, P403+P233, P403+P235, P405, and P501

Combustible|Flammable when exposed to heat or flame.

To fight fire use foam, carbon dioxide, dry chemical.

SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.

| 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.| 0 - Materials that in themselves are normally stable, even under fire conditions.

highly toxic

LD50 Rat oral 493 mg/kg|LD50 Rat ip 373 mg/kg|LD50 Mouse ip 100 mg/kg|LC50 Mouse inhalation 178 ppm/4 hr|LC50 Rat inhalation >235 ppm/4 hr

NATURALLY OCCURS IN COFFEE.|...BENZYL MERCAPTAN, WHICH ORIGINATES FROM A WEED (LAND CRESS), SOMETIMES PRESENT IN GRASSLAND.

Benzyl mercaptan's production and use as an odorant and in flavors(1) and chemical intermediate in the product of pesticides(2) 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 520(SRC), determined from a structure estimation method(2), indicates that benzyl mercaptan is expected to have low mobility in soil(SRC). Volatilization of benzyl mercaptan from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.1X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Benzyl mercaptan is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.47 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2005).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 520(SRC), determined from a structure estimation method(2), indicates that benzyl mercaptan is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a estimated Henry's Law constant of 2.1X10-4 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 8 hours and 6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 16(SRC), from an estimated log Kow of 2.5(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2005).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), benzyl mercaptan, which has an estimated vapor pressure of 0.47 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase benzyl mercaptan 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 9 hours(SRC), calculated from its rate constant of 4.5X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Benzyl mercaptan does contain chromophores that absorb at wavelengths >290 nm and therefore is expected to be susceptible to direct photolysis by sunlight(SRC).

The rate constant for the vapor-phase reaction of benzyl mercaptan with photochemically-produced hydroxyl radicals has been estimated as 4.5X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 9 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Benzyl mercaptan is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2). Benzyl mercaptan does contain chromophores that absorb at wavelengths >290 nm and therefore is expected to be susceptible to direct photolysis by sunlight(SRC).

An estimated BCF of 16 was calculated for benzyl mercaptan(SRC), using an estimated log Kow of 2.48(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzyl mercaptan can be estimated to be 520(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzyl mercaptan is expected to have low mobility in soil.

The Henry's Law constant for benzyl mercaptan is estimated as 2.1X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that benzyl mercaptan is expected to volatilize 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 8 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 6 days(SRC). Benzyl mercaptan is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.47 mm Hg(SRC), determined from a fragment constant method(3).

Occupational exposure to benzyl mercaptan may occur through inhalation and dermal contact with this compound at workplaces where benzyl mercaptan is produced or used. Use data indicate that the general population may be exposed to benzyl mercaptan ingestion of food products containing benzyl mercaptan as a flavoring. (SRC)

The simple thiol flavoring agents considered are alkyl and alicyclic thiols (/including benzyl mercaptan/) and aromatic thiols... . These substances may be metabolized along several pathways. 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/|The methyl aromatic thioethers (Methyl phenyl sulfide and Benzyl methyl sulfide) are predicted to be major metabolites of the corresponding aromatic thiols (Benzenethiol and Benzyl mercaptan) and would be oxidized to sulfoxides and sulfones, which would be excreted.|Benzyl mercaptan... is readily metabolized to benzyl disulfide, and then to benzyl alcohol by the basidiomycete fungi Coriolus versicolor and Tyromyces palustris.|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/

/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/ Can cause mild irritation to mucous membranes.

Benzenemethanethiol: ACTIVE|SP - indicates a substance that is identified in a proposed Significant New Use Rule.|...Benzyl mercaptan, which originates from a weed (land cress), sometimes present in grassland, can also cause off-flavors in milk.|FEMA No. 2147

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Flavoring Agents