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CAS Num: 037161-74-3
SMILES : c(ccc1C(O2)C2C(=O)OC)cc1
CHEM : Oxiranecarboxylic acid, 3-phenyl-, methyl ester
MOL FOR: C10 H10 O3
MOL WT : 178.19
------------------------------ 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) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 254.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0163 (Modified Grain method)
VP (Pa, 25 deg C) : 2.18 (Modified Grain method)
Subcooled liquid VP: 0.0208 mm Hg (25 deg C, Mod-Grain method)
: 2.78 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 985.9
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5660.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-007 atm-m3/mole (1.66E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.876E-006 atm-m3/mole (3.928E-001 Pa-m3/mole)
VP: 0.0163 mm Hg (source: MPBPVP)
WS: 986 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -5.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.234
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6176
Biowin2 (Non-Linear Model) : 0.9492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9589 (weeks )
Biowin4 (Primary Survey Model) : 3.8148 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5714
Biowin6 (MITI Non-Linear Model): 0.6163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4847
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): 2.77 Pa (0.0208 mm Hg)
Log Koa (Koawin est ): 7.234
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-006
Octanol/air (Koa) model: 4.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.91E-005
Mackay model : 8.65E-005
Octanol/air (Koa) model: 0.000336
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2249 E-12 cm3/molecule-sec
Half-Life = 2.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.565 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.28E-005 (Junge-Pankow, Mackay avg)
0.000336 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.56 L/kg (MCI method)
Log Koc: 1.729 (MCI method)
Koc : 80.98 L/kg (Kow method)
Log Koc: 1.908 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.624E-001 L/mol-sec
Kb Half-Life at pH 8: 49.395 days
Kb Half-Life at pH 7: 1.352 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.211E-004 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.838E-005 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 1814.227 years [cis-isomer]
Ka Half-Life at pH 7: 7739.119 years [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.024 (BCF = 10.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0501 days (HL = 0.00891 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.429 (BCF = 2.688)
Log BAF Arnot-Gobas method (upper trophic) = 0.429 (BAF = 2.688)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 1.64E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4767 hours (198.6 days)
Half-Life from Model Lake : 5.211E+004 hours (2171 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.54 49.1 1000
Water 25.7 360 1000
Soil 72.6 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 548 hr