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CAS Num: 000103-26-4
SMILES : O=C(OC)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, methyl ester
MOL FOR: C10 H10 O2
MOL WT : 162.19
------------------------------ 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) = 2.36
Log Kow (Exper. database match) = 2.62
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 239.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0124 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65 (Modified Grain method)
MP (exp database): 36 deg C
BP (exp database): 260.4 deg C
VP (exp database): 3.45E-02 mm Hg (4.60E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0443 mm Hg (25 deg C, exp database VP )
: 5.91 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 387.1
log Kow used: 2.62 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 582.43 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.14E-006 atm-m3/mole (4.20E-001 Pa-m3/mole)
Group Method: 8.10E-007 atm-m3/mole (8.21E-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: 6.836E-006 atm-m3/mole (6.927E-001 Pa-m3/mole)
VP: 0.0124 mm Hg (source: MPBPVP)
WS: 387 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (exp database)
Log Kaw used: -3.771 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9726
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0030 (weeks )
Biowin4 (Primary Survey Model) : 3.8476 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6272
Biowin6 (MITI Non-Linear Model): 0.7245
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5223
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): 5.91 Pa (0.0443 mm Hg)
Log Koa (Koawin est ): 6.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.08E-007
Octanol/air (Koa) model: 6.04E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-005
Mackay model : 4.06E-005
Octanol/air (Koa) model: 4.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.7908 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 24.4508 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 5.249 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):
2.95E-005 (Junge-Pankow, Mackay avg)
4.83E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 203.6 L/kg (Kow method)
Log Koc: 2.309 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec
Kb Half-Life at pH 8: 1.831 years
Kb Half-Life at pH 7: 18.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.396 (BCF = 24.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1645 days (HL = 0.06847 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.213 (BCF = 16.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.213 (BAF = 16.33)
log Kow used: 2.62 (expkow database)
Volatilization from Water:
Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 921.8 hours (38.41 days)
Half-Life from Model Lake : 1.016E+004 hours (423.5 days)
Removal In Wastewater Treatment:
Total removal: 3.53 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.737 8.12 1000
Water 25.9 360 1000
Soil 73.1 720 1000
Sediment 0.264 3.24e+003 0
Persistence Time: 462 hr