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CAS Number: 19464-92-7
SMILES : c(ccc1C(O2)(C2C(=O)OCC)C)cc1
CHEM : OXIRANECARBOXYLIC ACID, 3-METHYL-3-PHENYL-, ETHYL ESTER, TRANS-
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00317 (Modified Grain method)
VP (Pa, 25 deg C) : 0.423 (Modified Grain method)
BP (exp database): 273.5 deg C
Subcooled liquid VP: 0.00788 mm Hg (25 deg C, Mod-Grain method)
: 1.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 111.3
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 811.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.88E-007 atm-m3/mole (2.92E-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: 7.729E-006 atm-m3/mole (7.831E-001 Pa-m3/mole)
VP: 0.00317 mm Hg (source: MPBPVP)
WS: 111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: -4.929 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.929
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4203
Biowin2 (Non-Linear Model) : 0.6913
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6848 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6208 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6152
Biowin6 (MITI Non-Linear Model): 0.5620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0638
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.05 Pa (0.00788 mm Hg)
Log Koa (Koawin est ): 7.929
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E-006
Octanol/air (Koa) model: 2.08E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000103
Mackay model : 0.000228
Octanol/air (Koa) model: 0.00166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6902 E-12 cm3/molecule-sec
Half-Life = 1.599 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.185 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000166 (Junge-Pankow, Mackay avg)
0.00166 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 149.6 L/kg (MCI method)
Log Koc: 2.175 (MCI method)
Koc : 268.1 L/kg (Kow method)
Log Koc: 2.428 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec
Kb Half-Life at pH 8: 675.915 years
Kb Half-Life at pH 7: 6759.149 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.072E-002 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 2.512E-003 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 20.497 years [cis-isomer]
Ka Half-Life at pH 7: 87.436 years [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.647 (BCF = 44.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3980 days (HL = 0.04 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.161 (BCF = 14.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.161 (BAF = 14.48)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 2.88E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2921 hours (121.7 days)
Half-Life from Model Lake : 3.199E+004 hours (1333 days)
Removal In Wastewater Treatment:
Total removal: 5.70 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.57 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.81 38.4 1000
Water 20.2 900 1000
Soil 78.8 1.8e+003 1000
Sediment 0.185 8.1e+003 0
Persistence Time: 1.13e+003 hr