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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

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