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CAS Number: 85392-05-8

SMILES : OC(=O)CCCCC(CCCC)OC(=O)CCCC=CCCCC

CHEM : 6-[(E)-dec-5-enoyl]oxydecanoic acid

MOL FOR: C20 H36 O4

MOL WT : 340.51

------------------------------ 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) = 7.20

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

Boiling Pt (deg C): 428.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 158.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.39E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 9.85E-006 (Modified Grain method)

Subcooled liquid VP: 1.72E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000229 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01254

log Kow used: 7.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.045327 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

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

Bond Method : 1.07E-007 atm-m3/mole (1.08E-002 Pa-m3/mole)

Group Method: 1.20E-008 atm-m3/mole (1.21E-003 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: 2.640E-006 atm-m3/mole (2.675E-001 Pa-m3/mole)

VP: 7.39E-008 mm Hg (source: MPBPVP)

WS: 0.0125 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.20 (KowWin est)

Log Kaw used: -5.359 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.559

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0492

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5482 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5091 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8290

Biowin6 (MITI Non-Linear Model): 0.8648

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4251

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): 0.000229 Pa (1.72E-006 mm Hg)

Log Koa (Koawin est ): 12.559

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

Mackay model : 0.0131

Octanol/air (Koa) model: 0.889

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.321

Mackay model : 0.511

Octanol/air (Koa) model: 0.986

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 77.6550 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 85.2550 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.506 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):

0.416 (Junge-Pankow, Mackay avg)

0.986 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5282 L/kg (MCI method)

Log Koc: 3.723 (MCI method)

Koc : 1.182E+004 L/kg (Kow method)

Log Koc: 4.073 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.833E-003 L/mol-sec

Kb Half-Life at pH 8: 3.214 years

Kb Half-Life at pH 7: 32.143 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3007 days (HL = 1.998 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.284 (BCF = 192.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.803 (BAF = 635.9)

log Kow used: 7.20 (estimated)

Volatilization from Water:

Henry LC: 1.2E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 9.003E+004 hours (3751 days)

Half-Life from Model Lake : 9.823E+005 hours (4.093E+004 days)

Removal In Wastewater Treatment:

Total removal: 93.92 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.14 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.151 1.29 1000

Water 24.4 208 1000

Soil 74 416 1000

Sediment 1.41 1.87e+003 0

Persistence Time: 320 hr

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