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CAS Number: 94088-33-2

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

CHEM : [(Z)-hept-4-en-2-yl] acetate

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ 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) = 3.03

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

Boiling Pt (deg C): 184.80 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.764 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 102 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 183.6

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 528.62 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.44E-004 atm-m3/mole (8.55E+001 Pa-m3/mole)

Group Method: 3.88E-004 atm-m3/mole (3.93E+001 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: 8.554E-004 atm-m3/mole (8.667E+001 Pa-m3/mole)

VP: 0.764 mm Hg (source: MPBPVP)

WS: 184 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -1.462 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.492

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9558

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1204 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6529

Biowin6 (MITI Non-Linear Model): 0.7919

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1906

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): 92.7 Pa (0.695 mm Hg)

Log Koa (Koawin est ): 4.492

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

Mackay model : 3.24E-008

Octanol/air (Koa) model: 7.62E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.17E-006

Mackay model : 2.59E-006

Octanol/air (Koa) model: 6.1E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.6775 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 70.2775 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.048 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.826 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):

1.88E-006 (Junge-Pankow, Mackay avg)

6.1E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 98.81 L/kg (MCI method)

Log Koc: 1.995 (MCI method)

Koc : 343.2 L/kg (Kow method)

Log Koc: 2.535 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec

Kb Half-Life at pH 8: 88.325 days

Kb Half-Life at pH 7: 2.418 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.667 (BCF = 46.45 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9423 days (HL = 0.1142 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.519 (BCF = 33.05)

Log BAF Arnot-Gobas method (upper trophic) = 1.519 (BAF = 33.05)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 0.000388 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.162 hours

Half-Life from Model Lake : 139.3 hours (5.804 days)

Removal In Wastewater Treatment:

Total removal: 19.73 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 5.35 percent

Total to Air: 14.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.5 1.4 1000

Water 29.4 208 1000

Soil 70 416 1000

Sediment 0.147 1.87e+003 0

Persistence Time: 201 hr

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