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CAS Number: 2495-37-6

SMILES : O=C(OCc(cccc1)c1)C(=C)C

CHEM : 2-Propenoic acid, 2-methyl-, phenylmethyl ester

MOL FOR: C11 H12 O2

MOL WT : 176.22

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.98

Log Kow (Exper. database match) = 2.53

Exper. Ref: SANGSTER (1993)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 246.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0336 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.48 (Mean VP of Antoine & Grain methods)

BP (exp database): 95-98 @ 4 mm Hg deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 396.8

log Kow used: 2.53 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 141.24 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Methacrylates

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.17E-005 atm-m3/mole (1.19E+000 Pa-m3/mole)

Group Method: 3.79E-006 atm-m3/mole (3.84E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.963E-005 atm-m3/mole (1.989E+000 Pa-m3/mole)

VP: 0.0336 mm Hg (source: MPBPVP)

WS: 397 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.53 (exp database)

Log Kaw used: -3.320 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.850

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9659

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9720 (weeks )

Biowin4 (Primary Survey Model) : 3.8273 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5298

Biowin6 (MITI Non-Linear Model): 0.6076

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5150

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 4.35 Pa (0.0326 mm Hg)

Log Koa (Koawin est ): 5.850

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.9E-007

Octanol/air (Koa) model: 1.74E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.49E-005

Mackay model : 5.52E-005

Octanol/air (Koa) model: 1.39E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.4655 E-12 cm3/molecule-sec

Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.246 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

4.01E-005 (Junge-Pankow, Mackay avg)

1.39E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 342 L/kg (MCI method)

Log Koc: 2.534 (MCI method)

Koc : 181.5 L/kg (Kow method)

Log Koc: 2.259 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.076E-002 L/mol-sec

Kb Half-Life at pH 8: 2.041 years

Kb Half-Life at pH 7: 20.408 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.336 (BCF = 21.69 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5646 days (HL = 0.02725 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.909 (BCF = 8.104)

Log BAF Arnot-Gobas method (upper trophic) = 0.909 (BAF = 8.104)

log Kow used: 2.53 (expkow database)

Volatilization from Water:

Henry LC: 3.79E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 206.4 hours (8.601 days)

Half-Life from Model Lake : 2363 hours (98.47 days)

Removal In Wastewater Treatment:

Total removal: 3.39 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.08 percent

Total to Air: 0.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.703 7.32 1000

Water 25.5 360 1000

Soil 73.5 720 1000

Sediment 0.368 3.24e+003 0

Persistence Time: 457 hr

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