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CAS Num: 000121-39-1
SMILES : O=C(OCC)C(O1)C1c(cccc2)c2
CHEM : Oxiranecarboxylic acid, 3-phenyl-, ethyl ester
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 2.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 271.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00546 (Modified Grain method)
VP (Pa, 25 deg C) : 0.728 (Modified Grain method)
BP (exp database): 135-137 @ 5 mm Hg deg C
Subcooled liquid VP: 0.00872 mm Hg (25 deg C, Mod-Grain method)
: 1.16 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 320.1
log Kow used: 2.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1773.2 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 : 2.17E-007 atm-m3/mole (2.20E-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: 4.314E-006 atm-m3/mole (4.371E-001 Pa-m3/mole)
VP: 0.00546 mm Hg (source: MPBPVP)
WS: 320 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (KowWin est)
Log Kaw used: -5.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.602
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6109
Biowin2 (Non-Linear Model) : 0.9387
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9279 (weeks )
Biowin4 (Primary Survey Model) : 3.7945 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5791
Biowin6 (MITI Non-Linear Model): 0.6220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5107
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): 1.16 Pa (0.00872 mm Hg)
Log Koa (Koawin est ): 7.602
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.58E-006
Octanol/air (Koa) model: 9.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.32E-005
Mackay model : 0.000206
Octanol/air (Koa) model: 0.000785
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6690 E-12 cm3/molecule-sec
Half-Life = 1.604 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.246 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00015 (Junge-Pankow, Mackay avg)
0.000785 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 97.61 L/kg (MCI method)
Log Koc: 1.989 (MCI method)
Koc : 151.1 L/kg (Kow method)
Log Koc: 2.179 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.534E-001 L/mol-sec
Kb Half-Life at pH 8: 52.298 days
Kb Half-Life at pH 7: 1.432 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 9.913E-006 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.324E-006 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 2.216E+004 years [cis-isomer]
Ka Half-Life at pH 7: 9.451E+004 years [trans-isomer]
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.348 (BCF = 22.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9110 days (HL = 0.01227 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.661 (BCF = 4.584)
Log BAF Arnot-Gobas method (upper trophic) = 0.661 (BAF = 4.584)
log Kow used: 2.55 (estimated)
Volatilization from Water:
Henry LC: 2.17E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3742 hours (155.9 days)
Half-Life from Model Lake : 4.094E+004 hours (1706 days)
Removal In Wastewater Treatment:
Total removal: 3.26 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 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 1.56 38.5 1000
Water 24.5 360 1000
Soil 73.8 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 537 hr