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CAS Num: 061444-38-0

SMILES : O=C(OCCC=CCC)CC=CCC

CHEM : 3-Hexenoic acid, 3-hexenyl ester, (Z,Z)-

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 4.36

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 258.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0173 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.31 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 8.588

log Kow used: 4.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21.47 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.74E-003 atm-m3/mole (1.76E+002 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: 5.203E-004 atm-m3/mole (5.272E+001 Pa-m3/mole)

VP: 0.0173 mm Hg (source: MPBPVP)

WS: 8.59 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.36 (KowWin est)

Log Kaw used: -1.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.508

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0451

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5023 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3316 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7446

Biowin6 (MITI Non-Linear Model): 0.8328

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0492

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): 2.29 Pa (0.0172 mm Hg)

Log Koa (Koawin est ): 5.508

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

Mackay model : 1.31E-006

Octanol/air (Koa) model: 7.91E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.72E-005

Mackay model : 0.000105

Octanol/air (Koa) model: 6.33E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 118.2790 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 133.4790 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.085 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.59E-005 (Junge-Pankow, Mackay avg)

6.33E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 711 L/kg (MCI method)

Log Koc: 2.852 (MCI method)

Koc : 1867 L/kg (Kow method)

Log Koc: 3.271 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.532E-001 L/mol-sec

Kb Half-Life at pH 8: 52.358 days

Kb Half-Life at pH 7: 1.433 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.546 (BCF = 351.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3852 days (HL = 0.4119 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.213 (BCF = 163.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.213 (BAF = 163.2)

log Kow used: 4.36 (estimated)

Volatilization from Water:

Henry LC: 0.00174 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.901 hours

Half-Life from Model Lake : 138.2 hours (5.759 days)

Removal In Wastewater Treatment:

Total removal: 65.00 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 41.71 percent

Total to Air: 22.95 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.245 0.711 1000

Water 24.2 208 1000

Soil 75.1 416 1000

Sediment 0.456 1.87e+003 0

Persistence Time: 212 hr

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