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CAS Num: 068480-29-5

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

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

MOL FOR: C15 H24 O2

MOL WT : 236.36

------------------------------ 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) = 5.34

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

Boiling Pt (deg C): 311.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 88.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000261 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0348 (Modified Grain method)

Subcooled liquid VP: 0.00106 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.7799

log Kow used: 5.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.9221 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.86E-004 atm-m3/mole (4.93E+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: 1.041E-004 atm-m3/mole (1.055E+001 Pa-m3/mole)

VP: 0.000261 mm Hg (source: MPBPVP)

WS: 0.78 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.34 (KowWin est)

Log Kaw used: -1.702 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.042

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0261

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4137 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2738 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7612

Biowin6 (MITI Non-Linear Model): 0.8429

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2742

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): 0.141 Pa (0.00106 mm Hg)

Log Koa (Koawin est ): 7.042

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

Mackay model : 2.12E-005

Octanol/air (Koa) model: 2.7E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000766

Mackay model : 0.0017

Octanol/air (Koa) model: 0.000216

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.6423 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 84.2423 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.003000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.003000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.115 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):

0.00123 (Junge-Pankow, Mackay avg)

0.000216 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4304 L/kg (MCI method)

Log Koc: 3.634 (MCI method)

Koc : 6505 L/kg (Kow method)

Log Koc: 3.813 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.709E-001 L/mol-sec

Kb Half-Life at pH 8: 21.626 days

Kb Half-Life at pH 7: 216.263 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.813 (BCF = 65.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3141 days (HL = 0.4852 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.293 (BCF = 196.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.294 (BAF = 196.8)

log Kow used: 5.34 (estimated)

Volatilization from Water:

Henry LC: 0.000486 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.421 hours

Half-Life from Model Lake : 166.2 hours (6.926 days)

Removal In Wastewater Treatment:

Total removal: 86.43 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 83.94 percent

Total to Air: 1.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.304 1.3 1000

Water 21.5 208 1000

Soil 76.4 416 1000

Sediment 1.82 1.87e+003 0

Persistence Time: 259 hr

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