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CAS Number: 68892-14-8
SMILES : O=C(OCCc(cccc1)c1)C(O2)C2
CHEM : Oxiranecarboxylic acid, 2-phenylethyl ester
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 276.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00396 (Modified Grain method)
VP (Pa, 25 deg C) : 0.528 (Modified Grain method)
Subcooled liquid VP: 0.00683 mm Hg (25 deg C, Mod-Grain method)
: 0.91 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 277
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1700.9 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: 3.616E-006 atm-m3/mole (3.664E-001 Pa-m3/mole)
VP: 0.00396 mm Hg (source: MPBPVP)
WS: 277 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -5.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6656
Biowin2 (Non-Linear Model) : 0.9646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8531 (weeks )
Biowin4 (Primary Survey Model) : 3.7260 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5525
Biowin6 (MITI Non-Linear Model): 0.5813
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3154
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): 0.911 Pa (0.00683 mm Hg)
Log Koa (Koawin est ): 7.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.29E-006
Octanol/air (Koa) model: 1.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000119
Mackay model : 0.000263
Octanol/air (Koa) model: 0.000922
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.0624 E-12 cm3/molecule-sec
Half-Life = 1.327 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.920 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000191 (Junge-Pankow, Mackay avg)
0.000922 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 101.7 L/kg (MCI method)
Log Koc: 2.007 (MCI method)
Koc : 165.2 L/kg (Kow method)
Log Koc: 2.218 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.891E-001 L/mol-sec
Kb Half-Life at pH 8: 42.411 days
Kb Half-Life at pH 7: 1.161 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 6.930E-007 L/mol-sec
Ka Half-Life at pH 7: 3.169E+005 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.396 (BCF = 24.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7328 days (HL = 0.0185 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.812 (BCF = 6.481)
Log BAF Arnot-Gobas method (upper trophic) = 0.812 (BAF = 6.481)
log Kow used: 2.62 (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: 3.50 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 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 1.45 31.8 1000
Water 24.6 360 1000
Soil 73.8 720 1000
Sediment 0.146 3.24e+003 0
Persistence Time: 529 hr