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CAS Number:

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

CHEM : [(E)-hex-3-enyl] 2-oxopropanoate

MOL FOR: C9 H14 O3

MOL WT : 170.21

------------------------------ 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) = 1.28

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

Boiling Pt (deg C): 234.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0619 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.25 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 4917

log Kow used: 1.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1961.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.53E-006 atm-m3/mole (2.56E-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: 2.819E-006 atm-m3/mole (2.857E-001 Pa-m3/mole)

VP: 0.0619 mm Hg (source: MPBPVP)

WS: 4.92E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.28 (KowWin est)

Log Kaw used: -3.985 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.265

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9491

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2616 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1002 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7109

Biowin6 (MITI Non-Linear Model): 0.8088

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): 7.84 Pa (0.0588 mm Hg)

Log Koa (Koawin est ): 5.265

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

Mackay model : 3.83E-007

Octanol/air (Koa) model: 4.52E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.38E-005

Mackay model : 3.06E-005

Octanol/air (Koa) model: 3.61E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.5902 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 68.1902 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.882 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):

2.22E-005 (Junge-Pankow, Mackay avg)

3.61E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 14.95 L/kg (Kow method)

Log Koc: 1.175 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.514 (BCF = 3.265 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5450 days (HL = 0.02851 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.278 (BCF = 1.898)

Log BAF Arnot-Gobas method (upper trophic) = 0.278 (BAF = 1.898)

log Kow used: 1.28 (estimated)

Volatilization from Water:

Henry LC: 2.53E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 303.2 hours (12.64 days)

Half-Life from Model Lake : 3418 hours (142.4 days)

Removal In Wastewater Treatment:

Total removal: 2.06 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 0.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.289 1.41 1000

Water 38.1 208 1000

Soil 61.5 416 1000

Sediment 0.0802 1.87e+003 0

Persistence Time: 243 hr

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