trans-β-Methylstyrene
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trans-β-Methylstyrene
structure -
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CAS No:
873-66-5
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Formula:
C9H10
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Chemical Name:
trans-β-Methylstyrene
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Synonyms:
Benzene,(1E)-1-propen-1-yl-;Benzene,propenyl-,(E)-;Benzene,1-propenyl-,(E)-;Benzene,(1E)-1-propenyl-;(1E)-1-Propen-1-ylbenzene;trans-1-Propenylbenzene;trans-β-Methylstyrene;trans-1-Phenylpropene;trans-Propenylbenzene;trans-1-Phenyl-1-propene;(E)-1-Propenylbenzene;(E)-1-Phenyl-1-propene;trans-1-Methyl-2-phenylethene;(E)-1-Phenylpropene;(E)-β-Methylstyrene;(E)-Propenylbenzene;NSC 73958;(1E)-1-Propenylbenzene;trans-3-Phenyl-2-propene;(E)-1-Phenylpropene;(E)-1-Phenyl-1-propene;(E)-(1-Propen-1-yl)benzene;(E)-Prop-1-en-1ylbenzene
- Categories:
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CAS No:
trans-β-Methylstyrene Basic Attributes
118.176
118.18
211-287-9
A5S9N1785O
0736
73958|65591
2618
DTXSID2060919
29029000
Characteristics
0
3.22
COLOURLESS-TO-YELLOW LIQUID.
0.911 g/cm3
-29.3 °C
175 °C
60.0±0.0 °C
1.560
Solubility in water, g/100ml at 25°C: 0.014 (very poor)
2-8ºC
Vapor pressure, kPa at 25 °C: 0.15
Relative vapour density (air = 1): 4.1
Explosive limits , vol% in air: 0.9-?
5.90e-11 cm3/molecule*sec
The vapour is heavier than air.
Safety Information
III
3.2
UN 2618 3/PG 3
2
R36/37/38
S16-S26-S36/37/39-S61-S62
DA8400500
Xn: Harmful;N: Dangerous for the environment;
Store only if stabilized. Fireproof. Well closed. Separated from strong oxidants. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P285, P301+P310, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P321, P331, P332+P313, P342+P311, P362, P370+P378, P403+P233, P403+P235, P405, P501
H226
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 52 °C explosive vapour/air mixtures may be formed.
|Danger|H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P285, P301+P310, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P312, P321, P331, P332+P313, P342+P311, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 43 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Use water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
Explosive limits , vol% in air: 0.9-?
No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./|The International Air Transport Association (IATA) Dangerous Goods Regulations are published by the IATA Dangerous Goods Board pursuant to IATA Resolutions 618 and 619 and constitute a manual of industry carrier regulations to be followed by all IATA Member airlines when transporting hazardous materials.|The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article.
Remove all ignition sources. Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. 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.
Store only if stabilized. Fireproof. Well closed. Separated from strong oxidants. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.
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 irritating to the eyes, skin and respiratory tract.
NO open flames, NO sparks and NO smoking. Above 52 °C use a closed system, ventilation and explosion-proof electrical equipment.
PREVENT GENERATION OF MISTS!
Use ventilation, local exhaust or breathing protection.
Protective gloves.
Wear safety spectacles.
beta-Methylstyrene was identified in the wastewater effluent of a petrochemical manufacturer that was discharging into the Calcasieu River, LA(1). For a national survey, beta- methylstyrene was detected in 1 of 21 industrial categories of wastewater effluents; wastewater from the organic chemicals and plastics manufacturing industries contained beta-methylstyrene at an average concn of <0.01 ug/L(2). The removal of lead from gasoline and its subsequent replacement with aromatic compounds has caused an increased release of compounds such as beta- methylstyrene to the atmosphere via fossil fuel combustion(4).
Toxicity
beta-Methylstyrene is an impurity contained in alpha-methylstyrene at a concn of about 0.5% by weight(1). Consequently, beta-methylstyrene may be released to the environment via effluents at sites where alpha-methylstyrene is produced or used. beta-Methylstyrene is also released to the environment via wastewater effluents from petrochemical and plastics industries(2,3). The removal of lead from gasoline and its subsequent replacement with aromatic compounds has caused an increased release of compounds such as beta-methylstyrene to the atmosphere via fossil fuel combustion(4).
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,600(SRC), determined from a log Kow of 3.35(2) and a regression-derived equation(3), indicates that beta-methyl styrene is expected to have low mobility in soil(SRC). Volatilization of beta-methyl styrene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.7X10-3 atm-cu m/mole(SRC), using a fragment constant estimation method(3). The potential for volatilization of beta-methyl styrene from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 1 mm Hg(SRC), determined from a fragment constant method(4).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,600(SRC), determined from a log Kow of 3.35(2) and a regression-derived equation(3), indicates that beta-methyl styrene 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 2.7X10-3 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 4 hrs and 4 days, respectively(SRC). According to a classification scheme(5), a BCF of 4 for goldfish(6), suggests bioconcentration in aquatic organisms is low(SRC).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), beta-methylstyrene, which has an estimated vapor pressure of 1 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(SRC). Vapor-phase beta-methylstyrene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals and ozone(SRC); the half-life for the reaction in air is estimated to be 7 hrs for hydroxyl radicals(SRC), calculated from its rate constant of 3.2X10-11 cu cm/molecule-sec at 25 °C(3). The half-lives for the reaction of cis- and trans-isomers of beta-methylstyrene in air are about 4 and 2 hrs for ozone(SRC), calculated from estimated rate constants of 6.8X10-17 and 1.6X10-16 cu cm/molecule-sec at 25 °C(4,5), respectively. Reaction with ozone rather than hydroxyl radicals may contribute the most to the atmospheric transformation of beta-methyl styrene, especially in urban environments(5). Both alpha- and p-methylstyrene weakly adsorb UV light in the environmentally significant range (wavelengths >290 nm)(6). Hence, beta-methylstyrene probably also has the potential for direct photolysis in the environment(SRC).
The rate constant for the vapor-phase reaction of beta-methylstyrene with photochemically-produced hydroxyl radicals has been estimated as 5.9X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 7 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(SRC). The rate constants for the vapor-phase reaction of cis- (estimated) and trans-beta-methylstyrene (measured) with ozone are 6.8X10-17 and 1.6X10-16 cu cm/molecule-sec at 25 °C(2,3), respectively, which correspond to atmospheric half-lives of about 4 and 2 hrs at an atmospheric concn of 7X10+11 ozone molecules per cu cm(SRC). Products of the trans-beta-methylstyrene-ozone reaction include benzaldehyde, acetaldehyde, acetic acid and benzoic acid(3). Experimental data showed that ozone rather than hydroxyl radicals may contribute the most to the atmospheric transformation of beta-methylstyrene, especially in urban environments(3). beta-Methylstyrene is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(4). Both alpha- and p-methylstyrene weakly adsorb UV light in the environmentally significant range (wavelengths >290 nm)(5). Hence, beta-methylstyrene probably also has the potential for direct photolysis in the environment(SRC).
A BCF of 4 in goldfish was measured for beta-methylstyrene(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
The Koc of beta-methyl styrene is estimated as 1,600(SRC), using a log Kow of 3.35(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-methyl styrene is expected to have low mobility in soil(SRC).
The Henry's Law constant for beta- methyl styrene is estimated as 2.7X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that beta-methyl styrene 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 4 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 4 days(SRC). beta-Methyl styrene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of beta-methyl styrene from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 1 mm Hg(SRC), determined from a fragment constant method(2).
DRINKING WATER: beta-Methylstyrene was listed as a contaminant found in drinking water for a survey of US cities including Pomona, CA, Escondido, CA, Lake Tahoe and Orange Co, CA and Dallas, TX, Washington, DC, Cincinnati, OH, Philadelphia, PA, Miami, FL, New Orleans, LA, Ottumwa, IA, and Seattle, WA(1).|GROUND WATER: beta-Methylstyrene was identified at 2 of 3 groundwater sample-sites taken down gradient from a primary wastewater rapid infiltration facility at Fort Devens, MA at concn of 0.045 and 0.017 ug/l(1).
Occupational exposure to beta-methyl styrene may occur through inhalation and dermal contact with this compound at workplaces where alpha-methyl styrene is produced or used. (SRC)
Drug Information
Beta-methylstyrene has known human metabolites that include 2-methyl-3-phenyloxirane and Cinnamyl alcohol.
Fresh air, rest.
Remove contaminated clothes. 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.
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 ... . Monitor for shock 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 ml/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 ... . /Aromatic hydrocarbons and related compounds/|Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious or in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. 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 (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Aromatic hydrocarbons and related compounds/
1-phenylpropene
Cough. Sore throat.
Redness.
Redness.
trans-β-Methylstyrene Use and Manufacturing
beta-Methylstyrene is an impurity contained in alpha-methylstyrene at a concn of about 0.5% by weight(1).
Volatile components in mussels were isolated by freeze vacuum distillation and over 100 components /including beta-methyl styrene/ were indentified by gas chromatography/mass spectrometry.|Identification of organic compounds produced during combustion of a polymer mixture by capillary gas chromatography and gas chromatography/mass spectrometry.
Computed Properties
Molecular Weight:118.18
XLogP3:3.2
Rotatable Bond Count:1
Exact Mass:118.078250319
Monoisotopic Mass:118.078250319
Heavy Atom Count:9
Complexity:86.2
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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