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CAS Number: 68797-67-1
SMILES : O=C(OC)C=CCC(C)C
CHEM : 2-Hexenoic acid, 5-methyl-, methyl ester
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 163.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 280 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 555.2
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1656.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-004 atm-m3/mole (3.44E+001 Pa-m3/mole)
Group Method: 1.86E-004 atm-m3/mole (1.88E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.077E-004 atm-m3/mole (7.171E+001 Pa-m3/mole)
VP: 2.1 mm Hg (source: MPBPVP)
WS: 555 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -1.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.398
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8540
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0251 (weeks )
Biowin4 (Primary Survey Model) : 3.8715 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6452
Biowin6 (MITI Non-Linear Model): 0.7878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4823
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): 255 Pa (1.91 mm Hg)
Log Koa (Koawin est ): 4.398
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-008
Octanol/air (Koa) model: 6.14E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.25E-007
Mackay model : 9.42E-007
Octanol/air (Koa) model: 4.91E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.8272 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 26.4872 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.387 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
6.84E-007 (Junge-Pankow, Mackay avg)
4.91E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.22 L/kg (MCI method)
Log Koc: 1.734 (MCI method)
Koc : 183.8 L/kg (Kow method)
Log Koc: 2.264 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec
Kb Half-Life at pH 8: 2.348 years
Kb Half-Life at pH 7: 23.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.343 (BCF = 22.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1156 days (HL = 0.07663 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.204 (BCF = 15.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.204 (BAF = 15.98)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 0.000186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.97 hours
Half-Life from Model Lake : 154.2 hours (6.426 days)
Removal In Wastewater Treatment:
Total removal: 11.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 percent
Total to Air: 8.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.98 8.81 1000
Water 30.2 360 1000
Soil 67.7 720 1000
Sediment 0.123 3.24e+003 0
Persistence Time: 304 hr