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CAS Num: 052788-71-3
SMILES : O=C(OCC)C(O1)C1c(ccc(c2)C)c2
CHEM : Oxiranecarboxylic acid, 3-(4-methylphenyl)-, ethyl ester
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 287.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00165 (Modified Grain method)
VP (Pa, 25 deg C) : 0.22 (Modified Grain method)
Subcooled liquid VP: 0.00379 mm Hg (25 deg C, Mod-Grain method)
: 0.506 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 92.54
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 567.51 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 : 2.40E-007 atm-m3/mole (2.43E-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: 4.839E-006 atm-m3/mole (4.903E-001 Pa-m3/mole)
VP: 0.00165 mm Hg (source: MPBPVP)
WS: 92.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -5.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.098
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5308
Biowin2 (Non-Linear Model) : 0.7871
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8001 (weeks )
Biowin4 (Primary Survey Model) : 3.7009 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5706
Biowin6 (MITI Non-Linear Model): 0.5696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0161
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): 0.505 Pa (0.00379 mm Hg)
Log Koa (Koawin est ): 8.098
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.94E-006
Octanol/air (Koa) model: 3.08E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000214
Mackay model : 0.000475
Octanol/air (Koa) model: 0.00245
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3045 E-12 cm3/molecule-sec
Half-Life = 1.288 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.456 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000345 (Junge-Pankow, Mackay avg)
0.00245 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 156.6 L/kg (MCI method)
Log Koc: 2.195 (MCI method)
Koc : 300.7 L/kg (Kow method)
Log Koc: 2.478 (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 = 1.709 (BCF = 51.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3510 days (HL = 0.04456 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.217 (BCF = 16.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.217 (BAF = 16.47)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 2.4E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3505 hours (146 days)
Half-Life from Model Lake : 3.836E+004 hours (1598 days)
Removal In Wastewater Treatment:
Total removal: 6.54 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 30.9 1000
Water 23.8 360 1000
Soil 74.6 720 1000
Sediment 0.189 3.24e+003 0
Persistence Time: 531 hr