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CAS Number: 818-58-6
SMILES : O=C(OC)CC=CC
CHEM : 3-PENTENOIC ACID, METHYL ESTER
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 132.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.17E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4259
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9411.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-004 atm-m3/mole (3.66E+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: 3.103E-004 atm-m3/mole (3.145E+001 Pa-m3/mole)
VP: 8.8 mm Hg (source: MPBPVP)
WS: 4.26E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -1.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9758
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3855 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1811 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7789
Biowin6 (MITI Non-Linear Model): 0.9004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4100
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): 1.08E+003 Pa (8.13 mm Hg)
Log Koa (Koawin est ): 3.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.77E-009
Octanol/air (Koa) model: 7.1E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1E-007
Mackay model : 2.21E-007
Octanol/air (Koa) model: 5.68E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.0431 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 64.6431 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.250 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.986 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):
1.61E-007 (Junge-Pankow, Mackay avg)
5.68E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.41 L/kg (MCI method)
Log Koc: 1.288 (MCI method)
Koc : 57.69 L/kg (Kow method)
Log Koc: 1.761 (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 v3.01):
Log BCF from regression-based method = 0.743 (BCF = 5.539 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3427 days (HL = 0.04543 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.539 (BCF = 3.456)
Log BAF Arnot-Gobas method (upper trophic) = 0.539 (BAF = 3.456)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 0.000361 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.823 hours
Half-Life from Model Lake : 120.4 hours (5.016 days)
Removal In Wastewater Treatment:
Total removal: 15.88 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.70 percent
Total to Air: 14.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.817 1.44 1000
Water 42.1 208 1000
Soil 57 416 1000
Sediment 0.103 1.87e+003 0
Persistence Time: 147 hr