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CAS Num: 001552-67-6

SMILES : O=C(OCC)C=CCCC

CHEM : 2-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): 1.26 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 168 (Mean VP of Antoine & Grain methods)

BP (exp database): 174.5 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:

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: 1.47E-004 atm-m3/mole (1.49E+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: 4.906E-004 atm-m3/mole (4.971E+001 Pa-m3/mole)

VP: 1.26 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: -1.858 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.468

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): 152 Pa (1.14 mm Hg)

Log Koa (Koawin est ): 4.468

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.97E-008

Octanol/air (Koa) model: 7.21E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.13E-007

Mackay model : 1.58E-006

Octanol/air (Koa) model: 5.77E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.8666 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 26.5266 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.378 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.839 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):

1.15E-006 (Junge-Pankow, Mackay avg)

5.77E-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 : 8.835E-003 L/mol-sec

Kb Half-Life at pH 8: 2.486 years

Kb Half-Life at pH 7: 24.859 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: 0.000147 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.966 hours

Half-Life from Model Lake : 165.1 hours (6.878 days)

Removal In Wastewater Treatment:

Total removal: 9.99 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.19 percent

Total to Air: 6.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.22 8.8 1000

Water 29.6 208 1000

Soil 68 416 1000

Sediment 0.117 1.87e+003 0

Persistence Time: 228 hr

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