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CAS Num: 061792-12-9
SMILES : O=C(OCC=Cc(cccc1)c1)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, 3-phenyl-2-propenyl ester, (E,?)-
MOL FOR: C14 H16 O2
MOL WT : 216.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 305.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00132 (Modified Grain method)
VP (Pa, 25 deg C) : 0.177 (Modified Grain method)
Subcooled liquid VP: 0.00148 mm Hg (25 deg C, Mod-Grain method)
: 0.197 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.04
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.079 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-005 atm-m3/mole (1.35E+000 Pa-m3/mole)
Group Method: 6.89E-006 atm-m3/mole (6.99E-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: 3.741E-005 atm-m3/mole (3.791E+000 Pa-m3/mole)
VP: 0.00132 mm Hg (source: MPBPVP)
WS: 10 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -3.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.421
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9468
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8834 (weeks )
Biowin4 (Primary Survey Model) : 3.7695 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5223
Biowin6 (MITI Non-Linear Model): 0.4707
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3952
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): 0.197 Pa (0.00148 mm Hg)
Log Koa (Koawin est ): 7.421
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E-005
Octanol/air (Koa) model: 6.47E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000549
Mackay model : 0.00121
Octanol/air (Koa) model: 0.000517
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.4146 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 98.0146 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.420 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.218750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.307 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000882 (Junge-Pankow, Mackay avg)
0.000517 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2167 L/kg (MCI method)
Log Koc: 3.336 (MCI method)
Koc : 1447 L/kg (Kow method)
Log Koc: 3.161 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec
Kb Half-Life at pH 8: 3.917 years
Kb Half-Life at pH 7: 39.173 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.413 (BCF = 259.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4610 days (HL = 0.346 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.128 (BCF = 134.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.128 (BAF = 134.3)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 6.89E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 126.5 hours (5.27 days)
Half-Life from Model Lake : 1503 hours (62.62 days)
Removal In Wastewater Treatment:
Total removal: 38.05 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.43 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.12 1.15 1000
Water 24 360 1000
Soil 74.2 720 1000
Sediment 1.69 3.24e+003 0
Persistence Time: 464 hr