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CAS Num: 056922-74-8

SMILES : O=C(OCC=CCCC)CCCC

CHEM : Pentanoic acid, 2-hexenyl ester, (E)-

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ 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) = 4.09

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

Boiling Pt (deg C): 235.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 0.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0592 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.89 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 16.97

log Kow used: 4.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 31.375 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.49E-003 atm-m3/mole (1.51E+002 Pa-m3/mole)

Group Method: 1.07E-003 atm-m3/mole (1.08E+002 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: 8.459E-004 atm-m3/mole (8.571E+001 Pa-m3/mole)

VP: 0.0592 mm Hg (source: MPBPVP)

WS: 17 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.09 (KowWin est)

Log Kaw used: -1.215 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.305

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0509

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5288 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3490 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8173

Biowin6 (MITI Non-Linear Model): 0.9109

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2222

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): 7.51 Pa (0.0563 mm Hg)

Log Koa (Koawin est ): 5.305

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

Mackay model : 4E-007

Octanol/air (Koa) model: 4.95E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.44E-005

Mackay model : 3.2E-005

Octanol/air (Koa) model: 3.96E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 63.4446 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 71.0446 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.807 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):

2.32E-005 (Junge-Pankow, Mackay avg)

3.96E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 390.2 L/kg (MCI method)

Log Koc: 2.591 (MCI method)

Koc : 1324 L/kg (Kow method)

Log Koc: 3.122 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec

Kb Half-Life at pH 8: 44.625 days

Kb Half-Life at pH 7: 1.222 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.364 (BCF = 231 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6128 days (HL = 0.2439 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.984 (BCF = 96.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.984 (BAF = 96.31)

log Kow used: 4.09 (estimated)

Volatilization from Water:

Henry LC: 0.00107 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.128 hours

Half-Life from Model Lake : 137 hours (5.71 days)

Removal In Wastewater Treatment:

Total removal: 51.37 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 30.20 percent

Total to Air: 20.89 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.479 1.39 1000

Water 25.2 208 1000

Soil 74 416 1000

Sediment 0.308 1.87e+003 0

Persistence Time: 210 hr

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