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CAS Num: 068698-58-8

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

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

MOL FOR: C14 H22 O2

MOL WT : 222.33

------------------------------ 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) = 4.84

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

Boiling Pt (deg C): 296.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 79.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0934 (Modified Grain method)

Subcooled liquid VP: 0.00229 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.438

log Kow used: 4.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.9869 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.66E-004 atm-m3/mole (3.71E+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: 8.399E-005 atm-m3/mole (8.511E+000 Pa-m3/mole)

VP: 0.0007 mm Hg (source: MPBPVP)

WS: 2.44 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.84 (KowWin est)

Log Kaw used: -1.825 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.665

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0327

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4447 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2941 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7536

Biowin6 (MITI Non-Linear Model): 0.8397

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2482

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): 0.305 Pa (0.00229 mm Hg)

Log Koa (Koawin est ): 6.665

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

Mackay model : 9.83E-006

Octanol/air (Koa) model: 1.14E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000355

Mackay model : 0.000785

Octanol/air (Koa) model: 9.08E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 75.2292 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 82.8292 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.550 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):

0.00057 (Junge-Pankow, Mackay avg)

9.08E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2361 L/kg (MCI method)

Log Koc: 3.373 (MCI method)

Koc : 3441 L/kg (Kow method)

Log Koc: 3.537 (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 = 2.864 (BCF = 730.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4533 days (HL = 0.3522 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.163 (BCF = 145.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.163 (BAF = 145.7)

log Kow used: 4.84 (estimated)

Volatilization from Water:

Henry LC: 0.000366 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.907 hours

Half-Life from Model Lake : 167.6 hours (6.985 days)

Removal In Wastewater Treatment:

Total removal: 73.78 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 69.52 percent

Total to Air: 3.66 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.304 1.31 1000

Water 22.3 208 1000

Soil 76.3 416 1000

Sediment 1.11 1.87e+003 0

Persistence Time: 257 hr

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