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CAS Num: 002396-83-0
SMILES : O=C(OCC)CC=CCC
CHEM : 3-Hexenoic acid, ethyl ester
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 176.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 246 (Mean VP of Antoine & Grain methods)
BP (exp database): 166.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 480.5
log Kow used: 2.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 988.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.36E-004 atm-m3/mole (6.44E+001 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: 7.204E-004 atm-m3/mole (7.299E+001 Pa-m3/mole)
VP: 1.85 mm Hg (source: MPBPVP)
WS: 481 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.61 (KowWin est)
Log Kaw used: -1.585 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.195
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9625
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3235 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1406 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7943
Biowin6 (MITI Non-Linear Model): 0.9047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4620
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): 224 Pa (1.68 mm Hg)
Log Koa (Koawin est ): 4.195
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-008
Octanol/air (Koa) model: 3.85E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-007
Mackay model : 1.07E-006
Octanol/air (Koa) model: 3.08E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.4525 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.0525 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.159 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.78E-007 (Junge-Pankow, Mackay avg)
3.08E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.46 L/kg (MCI method)
Log Koc: 1.809 (MCI method)
Koc : 201 L/kg (Kow method)
Log Koc: 2.303 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.967E-001 L/mol-sec
Kb Half-Life at pH 8: 40.783 days
Kb Half-Life at pH 7: 1.117 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.391 (BCF = 24.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0644 days (HL = 0.08622 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.269 (BCF = 18.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.269 (BAF = 18.6)
log Kow used: 2.61 (estimated)
Volatilization from Water:
Henry LC: 0.000636 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.315 hours
Half-Life from Model Lake : 125.2 hours (5.218 days)
Removal In Wastewater Treatment:
Total removal: 24.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.88 percent
Total to Air: 21.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.725 1.42 1000
Water 35.1 208 1000
Soil 64 416 1000
Sediment 0.139 1.87e+003 0
Persistence Time: 161 hr