SMILES : O=C(OCC=C)Cc(cccc1)c1
CHEM : Benzeneacetic acid, 2-propenyl ester
CAS NUM: 001797-74-6
MOL FOR: C11 H12 O2
MOL WT : 176.22
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 250.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.026 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 181.9
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85.945 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.86E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.314E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -3.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.049
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0206
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8971 (weeks )
Biowin4 (Primary Survey Model) : 3.7588 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5850
Biowin6 (MITI Non-Linear Model): 0.7060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4326
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): 3.4 Pa (0.0255 mm Hg)
Log Koa (Koawin est ): 6.049
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.82E-007
Octanol/air (Koa) model: 2.75E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.19E-005
Mackay model : 7.06E-005
Octanol/air (Koa) model: 2.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.3181 E-12 cm3/molecule-sec
Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.098 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 476.5
Log Koc: 2.678
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.812E-001 L/mol-sec
Kb Half-Life at pH 8: 13.803 days
Kb Half-Life at pH 7: 138.033 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.554 (BCF = 35.77)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 1.86E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 66.56 hours (2.773 days)
Half-Life from Model Lake : 581.9 hours (24.25 days)
Removal In Wastewater Treatment:
Total removal: 6.09 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.99 percent
Total to Air: 0.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.638 6.04 1000
Water 24.8 360 1000
Soil 74.2 720 1000
Sediment 0.364 3.24e+003 0
Persistence Time: 447 hr