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CAS Number: 37526-89-9
SMILES : O=C(C=C(C)C)OCc1ccccc1
CHEM : 2-Butenoic acid, 3-methyl-, phenylmethyl ester
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00941 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.25 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 61.75
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94.676 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-005 atm-m3/mole (1.86E+000 Pa-m3/mole)
Group Method: 8.68E-007 atm-m3/mole (8.79E-002 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: 3.815E-005 atm-m3/mole (3.865E+000 Pa-m3/mole)
VP: 0.00941 mm Hg (source: MPBPVP)
WS: 61.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -3.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9592
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9410 (weeks )
Biowin4 (Primary Survey Model) : 3.8071 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4823
Biowin6 (MITI Non-Linear Model): 0.5058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5090
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.28 Pa (0.00963 mm Hg)
Log Koa (Koawin est ): 6.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.34E-006
Octanol/air (Koa) model: 8.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.44E-005
Mackay model : 0.000187
Octanol/air (Koa) model: 6.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.0265 E-12 cm3/molecule-sec
Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.466 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000136 (Junge-Pankow, Mackay avg)
6.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 610.8 L/kg (MCI method)
Log Koc: 2.786 (MCI method)
Koc : 549.7 L/kg (Kow method)
Log Koc: 2.740 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.089E-002 L/mol-sec
Kb Half-Life at pH 8: 1.051 years
Kb Half-Life at pH 7: 10.515 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.907 (BCF = 80.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1884 days (HL = 0.06481 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.400 (BCF = 25.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.400 (BAF = 25.1)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 8.68E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 931.8 hours (38.82 days)
Half-Life from Model Lake : 1.028E+004 hours (428.3 days)
Removal In Wastewater Treatment:
Total removal: 10.99 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.242 2.42 1000
Water 25 360 1000
Soil 74.1 720 1000
Sediment 0.581 3.24e+003 0
Persistence Time: 462 hr