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CAS Num: 074367-97-8
SMILES : O1C(C)(c2ccc(C)cc2)C1C(=O)OCC
CHEM : Oxiranecarboxylic acid, 3-methyl-3-(4-methylphenyl)-, ethylester
MOL FOR: C13 H16 O3
MOL WT : 220.27
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 294.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00087 (Modified Grain method)
VP (Pa, 25 deg C) : 0.116 (Modified Grain method)
Subcooled liquid VP: 0.0026 mm Hg (25 deg C, Mod-Grain method)
: 0.346 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 32.02
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 258.49 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 : 3.18E-007 atm-m3/mole (3.22E-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: 7.875E-006 atm-m3/mole (7.979E-001 Pa-m3/mole)
VP: 0.00087 mm Hg (source: MPBPVP)
WS: 32 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -4.886 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.436
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3402
Biowin2 (Non-Linear Model) : 0.3509
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5570 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5272 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6067
Biowin6 (MITI Non-Linear Model): 0.5078
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4307
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): 0.347 Pa (0.0026 mm Hg)
Log Koa (Koawin est ): 8.436
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-006
Octanol/air (Koa) model: 6.7E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000312
Mackay model : 0.000692
Octanol/air (Koa) model: 0.00533
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6371 E-12 cm3/molecule-sec
Half-Life = 1.238 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.861 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000502 (Junge-Pankow, Mackay avg)
0.00533 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 240.1 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 540.2 L/kg (Kow method)
Log Koc: 2.733 (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 v3.00):
Log BCF from regression-based method = 2.008 (BCF = 101.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8380 days (HL = 0.1452 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.723 (BCF = 52.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.723 (BAF = 52.87)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 3.18E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2734 hours (113.9 days)
Half-Life from Model Lake : 2.995E+004 hours (1248 days)
Removal In Wastewater Treatment:
Total removal: 14.23 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.03 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 0.713 29.7 1000
Water 18.9 900 1000
Soil 80.1 1.8e+003 1000
Sediment 0.261 8.1e+003 0
Persistence Time: 1.14e+003 hr