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CAS Number: 85554-70-7

SMILES : CCC=CCCOC(=O)CCC(=O)(C)

CHEM : [(Z)-hex-3-enyl] 4-oxopentanoate

MOL FOR: C11 H18 O3

MOL WT : 198.26

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.04

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

Boiling Pt (deg C): 269.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 35.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0079 (Modified Grain method)

VP (Pa, 25 deg C) : 1.05 (Modified Grain method)

Subcooled liquid VP: 0.00984 mm Hg (25 deg C, Mod-Grain method)

: 1.31 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 813

log Kow used: 2.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1324.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.68E-007 atm-m3/mole (5.76E-002 Pa-m3/mole)

Group Method: 3.08E-008 atm-m3/mole (3.12E-003 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: 2.535E-006 atm-m3/mole (2.568E-001 Pa-m3/mole)

VP: 0.0079 mm Hg (source: MPBPVP)

WS: 813 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.04 (KowWin est)

Log Kaw used: -4.634 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.674

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9426

Biowin2 (Non-Linear Model) : 0.9965

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1771 (weeks )

Biowin4 (Primary Survey Model) : 4.0375 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8441

Biowin6 (MITI Non-Linear Model): 0.9109

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1221

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): 1.31 Pa (0.00984 mm Hg)

Log Koa (Koawin est ): 6.674

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

Mackay model : 2.29E-006

Octanol/air (Koa) model: 1.16E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.26E-005

Mackay model : 0.000183

Octanol/air (Koa) model: 9.27E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.5810 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 70.1810 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.829 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):

0.000133 (Junge-Pankow, Mackay avg)

9.27E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 44.43 L/kg (MCI method)

Log Koc: 1.648 (MCI method)

Koc : 152.6 L/kg (Kow method)

Log Koc: 2.183 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.478E-002 L/mol-sec

Kb Half-Life at pH 8: 230.665 days

Kb Half-Life at pH 7: 6.315 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.011 (BCF = 10.26 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5170 days (HL = 0.03041 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.714 (BCF = 5.181)

Log BAF Arnot-Gobas method (upper trophic) = 0.714 (BAF = 5.181)

log Kow used: 2.04 (estimated)

Volatilization from Water:

Henry LC: 3.08E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.677E+004 hours (1115 days)

Half-Life from Model Lake : 2.921E+005 hours (1.217E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.29 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.19 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.124 1.4 1000

Water 29.5 360 1000

Soil 70.3 720 1000

Sediment 0.108 3.24e+003 0

Persistence Time: 461 hr

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