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CAS Number: 19464-94-9
SMILES : CCC1(C(O1)(C)c2ccccc2)C(=O)OCC
CHEM : ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
MOL FOR: C14 H18 O3
MOL WT : 234.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000472 (Modified Grain method)
VP (Pa, 25 deg C) : 0.063 (Modified Grain method)
Subcooled liquid VP: 0.00179 mm Hg (25 deg C, Mod-Grain method)
: 0.239 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.33
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 114.16 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 : 5.08E-007 atm-m3/mole (5.15E-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: 1.180E-005 atm-m3/mole (1.196E+000 Pa-m3/mole)
VP: 0.000472 mm Hg (source: MPBPVP)
WS: 12.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -4.683 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2231
Biowin2 (Non-Linear Model) : 0.2116
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4107 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4269 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6367
Biowin6 (MITI Non-Linear Model): 0.6027
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3635
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): 0.239 Pa (0.00179 mm Hg)
Log Koa (Koawin est ): 8.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-005
Octanol/air (Koa) model: 0.000105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000454
Mackay model : 0.001
Octanol/air (Koa) model: 0.00836
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8697 E-12 cm3/molecule-sec
Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.005 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000729 (Junge-Pankow, Mackay avg)
0.00836 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 452.9 L/kg (MCI method)
Log Koc: 2.656 (MCI method)
Koc : 899 L/kg (Kow method)
Log Koc: 2.954 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec
Kb Half-Life at pH 8: 3.759 years
Kb Half-Life at pH 7: 37.592 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.362E+001 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 3.193E+000 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 5.890 days [cis-isomer]
Ka Half-Life at pH 7: 25.124 days [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.270 (BCF = 186.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2213 days (HL = 0.06007 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.408 (BCF = 25.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.408 (BAF = 25.58)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 5.08E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1766 hours (73.57 days)
Half-Life from Model Lake : 1.939E+004 hours (807.9 days)
Removal In Wastewater Treatment:
Total removal: 27.85 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 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 0.714 26 1000
Water 18.2 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.456 8.1e+003 0
Persistence Time: 1.12e+003 hr