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CAS Number: 6289-54-9
SMILES : O=C(C=CC)OCCc1ccccc1
CHEM : 2-Butenoic acid, 2-phenylethyl ester
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00737 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.982 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 68.97
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.609 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-005 atm-m3/mole (1.57E+000 Pa-m3/mole)
Group Method: 1.28E-006 atm-m3/mole (1.30E-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: 2.675E-005 atm-m3/mole (2.710E+000 Pa-m3/mole)
VP: 0.00737 mm Hg (source: MPBPVP)
WS: 69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -3.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.538
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0139
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8661 (weeks )
Biowin4 (Primary Survey Model) : 3.7386 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5375
Biowin6 (MITI Non-Linear Model): 0.6134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4266
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): 1.02 Pa (0.00763 mm Hg)
Log Koa (Koawin est ): 6.538
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E-006
Octanol/air (Koa) model: 8.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000107
Mackay model : 0.000236
Octanol/air (Koa) model: 6.78E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.7080 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 30.3680 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.227 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000171 (Junge-Pankow, Mackay avg)
6.78E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 509.3 L/kg (Kow method)
Log Koc: 2.707 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.089E-002 L/mol-sec
Kb Half-Life at pH 8: 2.016 years
Kb Half-Life at pH 7: 20.160 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.870 (BCF = 74.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1497 days (HL = 0.07085 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.426 (BCF = 26.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.426 (BAF = 26.66)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 1.28E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 632.3 hours (26.35 days)
Half-Life from Model Lake : 7013 hours (292.2 days)
Removal In Wastewater Treatment:
Total removal: 9.94 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.71 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.704 7.77 1000
Water 24.7 360 1000
Soil 74 720 1000
Sediment 0.663 3.24e+003 0
Persistence Time: 469 hr