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CAS Num: 002396-78-3
SMILES : O=C(OC)CC=CCC
CHEM : 3-Hexenoic acid, methyl ester
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 155.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.15 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 421 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1439
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3068.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-004 atm-m3/mole (4.85E+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: 3.692E-004 atm-m3/mole (3.741E+001 Pa-m3/mole)
VP: 3.15 mm Hg (source: MPBPVP)
WS: 1.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -1.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9691
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3545 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1608 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7866
Biowin6 (MITI Non-Linear Model): 0.9026
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4360
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): 384 Pa (2.88 mm Hg)
Log Koa (Koawin est ): 3.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.81E-009
Octanol/air (Koa) model: 1.65E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.82E-007
Mackay model : 6.25E-007
Octanol/air (Koa) model: 1.32E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.0084 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.6084 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.213 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.956 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):
4.54E-007 (Junge-Pankow, Mackay avg)
1.32E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.37 L/kg (MCI method)
Log Koc: 1.549 (MCI method)
Koc : 107.7 L/kg (Kow method)
Log Koc: 2.032 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec
Kb Half-Life at pH 8: 38.520 days
Kb Half-Life at pH 7: 1.055 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.067 (BCF = 11.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2035 days (HL = 0.06258 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.916 (BCF = 8.244)
Log BAF Arnot-Gobas method (upper trophic) = 0.916 (BAF = 8.244)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.539 hours
Half-Life from Model Lake : 122.6 hours (5.109 days)
Removal In Wastewater Treatment:
Total removal: 19.46 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.97 percent
Total to Air: 17.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.784 1.43 1000
Water 38.7 208 1000
Soil 60.4 416 1000
Sediment 0.116 1.87e+003 0
Persistence Time: 153 hr