SMILES : O1C(C)(c2ccc(C)cc2)C1C(=O)OCC
CHEM : Oxiranecarboxylic acid, 3-methyl-3-(4-methylphenyl)-, ethylester
CAS NUM: 074367-97-8
MOL FOR: C13 H16 O3
MOL WT : 220.27
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.0026 mm Hg (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 v0.99h):
Class(es) found:
Epoxides
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.18E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.875E-006 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 119.8
Log Koc: 2.078
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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 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]
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.032 (BCF = 107.6)
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: 4103 hours (171 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 0.652 29.7 1000
Water 16.1 900 1000
Soil 81.9 1.8e+003 1000
Sediment 1.32 8.1e+003 0
Persistence Time: 1.22e+003 hr