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CAS Num: 061931-81-5

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

CHEM : Propanoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-

MOL FOR: C9 H16 O3

MOL WT : 172.23

------------------------------ 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) = 1.57

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

Boiling Pt (deg C): 249.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 16.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00326 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.435 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 8925

log Kow used: 1.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14157 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.32E-004 atm-m3/mole (1.33E+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: 8.278E-008 atm-m3/mole (8.387E-003 Pa-m3/mole)

VP: 0.00326 mm Hg (source: MPBPVP)

WS: 8.93E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.57 (KowWin est)

Log Kaw used: -2.268 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.838

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1069

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4171 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2267 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8154

Biowin6 (MITI Non-Linear Model): 0.9079

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4289

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): 0.423 Pa (0.00317 mm Hg)

Log Koa (Koawin est ): 3.838

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

Mackay model : 7.1E-006

Octanol/air (Koa) model: 1.69E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000256

Mackay model : 0.000568

Octanol/air (Koa) model: 1.35E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.9004 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 70.5004 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.041 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.821 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):

0.000412 (Junge-Pankow, Mackay avg)

1.35E-007 (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 : 20.72 L/kg (Kow method)

Log Koc: 1.316 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.704E-001 L/mol-sec

Kb Half-Life at pH 8: 9.217 days

Kb Half-Life at pH 7: 92.168 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.701 (BCF = 5.018 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7160 days (HL = 0.01923 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.364 (BCF = 2.311)

Log BAF Arnot-Gobas method (upper trophic) = 0.364 (BAF = 2.311)

log Kow used: 1.57 (estimated)

Volatilization from Water:

Henry LC: 0.000132 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.16 hours

Half-Life from Model Lake : 188.2 hours (7.84 days)

Removal In Wastewater Treatment:

Total removal: 8.10 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 6.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.564 1.39 1000

Water 41.1 208 1000

Soil 58.2 416 1000

Sediment 0.0866 1.87e+003 0

Persistence Time: 178 hr

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