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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