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CAS Num: 000122-67-8
SMILES : O=C(OCC(C)C)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ 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) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00547 (Modified Grain method)
VP (Pa, 25 deg C) : 0.729 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.75
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.103 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: 2.62E-006 atm-m3/mole (2.66E-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: 5.710E-005 atm-m3/mole (5.785E+000 Pa-m3/mole)
VP: 0.00547 mm Hg (source: MPBPVP)
WS: 25.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -3.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.162
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9526
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9100 (weeks )
Biowin4 (Primary Survey Model) : 3.7869 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5012
Biowin6 (MITI Non-Linear Model): 0.5252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3029
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): 0.729 Pa (0.00547 mm Hg)
Log Koa (Koawin est ): 7.162
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.11E-006
Octanol/air (Koa) model: 3.56E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000149
Mackay model : 0.000329
Octanol/air (Koa) model: 0.000285
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.1320 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 28.7920 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.912 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.458 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):
0.000239 (Junge-Pankow, Mackay avg)
0.000285 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1113 L/kg (MCI method)
Log Koc: 3.047 (MCI method)
Koc : 869.5 L/kg (Kow method)
Log Koc: 2.939 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.176E-003 L/mol-sec
Kb Half-Life at pH 8: 3.556 years
Kb Half-Life at pH 7: 35.562 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.146 (BCF = 139.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8450 days (HL = 0.1429 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.46)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 2.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 320.8 hours (13.37 days)
Half-Life from Model Lake : 3620 hours (150.8 days)
Removal In Wastewater Treatment:
Total removal: 20.52 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.16 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.665 7.14 1000
Water 24.5 360 1000
Soil 73.9 720 1000
Sediment 0.949 3.24e+003 0
Persistence Time: 467 hr