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CAS Number: 538-65-8
SMILES : CCCCOC(=O)C=Cc1ccccc1
CHEM : 2-Propenoic acid, 3-phenyl-, butyl ester
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00238 (Modified Grain method)
VP (Pa, 25 deg C) : 0.317 (Modified Grain method)
Subcooled liquid VP: 0.00334 mm Hg (25 deg C, Mod-Grain method)
: 0.445 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.29
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.963 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.69E-006 atm-m3/mole (9.82E-001 Pa-m3/mole)
Group Method: 2.18E-006 atm-m3/mole (2.21E-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: 2.870E-005 atm-m3/mole (2.908E+000 Pa-m3/mole)
VP: 0.00238 mm Hg (source: MPBPVP)
WS: 22.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -3.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.232
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0610
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2083 (weeks )
Biowin4 (Primary Survey Model) : 4.0559 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6503
Biowin6 (MITI Non-Linear Model): 0.7389
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2826
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): 0.445 Pa (0.00334 mm Hg)
Log Koa (Koawin est ): 7.232
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.74E-006
Octanol/air (Koa) model: 4.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000243
Mackay model : 0.000539
Octanol/air (Koa) model: 0.000335
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.1404 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 28.8004 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.910 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.457 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000391 (Junge-Pankow, Mackay avg)
0.000335 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1324 L/kg (MCI method)
Log Koc: 3.122 (MCI method)
Koc : 950.6 L/kg (Kow method)
Log Koc: 2.978 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec
Kb Half-Life at pH 8: 2.285 years
Kb Half-Life at pH 7: 22.845 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.194 (BCF = 156.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7938 days (HL = 0.1608 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.797 (BCF = 62.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.797 (BAF = 62.69)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 385.3 hours (16.05 days)
Half-Life from Model Lake : 4323 hours (180.1 days)
Removal In Wastewater Treatment:
Total removal: 23.03 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.67 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.66 7.14 1000
Water 24.4 360 1000
Soil 73.9 720 1000
Sediment 1.1 3.24e+003 0
Persistence Time: 469 hr