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CAS Number: 111129-38-5

SMILES : CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C

CHEM :

MOL FOR: C36 H68 O4

MOL WT : 564.94

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 14.85

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

Boiling Pt (deg C): 552.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 165.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.56E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 6.07E-009 (Modified Grain method)

Subcooled liquid VP: 1.28E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.7E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 5.675e-011

log Kow used: 14.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.6494e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 2.40E-003 atm-m3/mole (2.43E+002 Pa-m3/mole)

Group Method: 8.10E-004 atm-m3/mole (8.21E+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: 5.973E-001 atm-m3/mole (6.052E+004 Pa-m3/mole)

VP: 4.56E-011 mm Hg (source: MPBPVP)

WS: 5.67E-011 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.85 (KowWin est)

Log Kaw used: -1.008 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.858

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0438

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8278 (weeks )

Biowin4 (Primary Survey Model) : 4.0287 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0655

Biowin6 (MITI Non-Linear Model): 0.9589

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7204

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): 1.71E-007 Pa (1.28E-009 mm Hg)

Log Koa (Koawin est ): 15.858

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

Mackay model : 17.6

Octanol/air (Koa) model: 1.77E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 99.3493 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 106.9493 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.292 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.200 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):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.664E+008 L/kg (MCI method)

Log Koc: 8.221 (MCI method)

Koc : 1.018E+009 L/kg (Kow method)

Log Koc: 9.008 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.975E-002 L/mol-sec

Kb Half-Life at pH 8: 201.791 days

Kb Half-Life at pH 7: 5.525 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5443 days (HL = 35.02 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9761)

log Kow used: 14.85 (estimated)

Volatilization from Water:

Henry LC: 0.00081 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.143 hours

Half-Life from Model Lake : 244.5 hours (10.19 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.11 1.16 1000

Water 24.1 360 1000

Soil 75.8 720 1000

Sediment 0.00334 3.24e+003 0

Persistence Time: 476 hr

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