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CAS Number: 191800-47-2

SMILES : CCCCCCCCCCC=CCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O

CHEM :

MOL FOR: C37 H64 O7

MOL WT : 620.92

------------------------------ 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) = 7.25

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

Boiling Pt (deg C): 731.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 320.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.13E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 9.5E-020 (Modified Grain method)

Subcooled liquid VP: 1.53E-018 mm Hg (25 deg C, Mod-Grain method)

: 2.04E-016 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.496e-005

log Kow used: 7.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00024867 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 9.90E-017 atm-m3/mole (1.00E-011 Pa-m3/mole)

Group Method: 5.87E-022 atm-m3/mole (5.95E-017 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: 7.771E-018 atm-m3/mole (7.874E-013 Pa-m3/mole)

VP: 7.13E-022 mm Hg (source: MPBPVP)

WS: 7.5E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.25 (KowWin est)

Log Kaw used: -14.393 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.643

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7183

Biowin2 (Non-Linear Model) : 0.1208

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5319 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6547 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8264

Biowin6 (MITI Non-Linear Model): 0.4310

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3796

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.04E-016 Pa (1.53E-018 mm Hg)

Log Koa (Koawin est ): 21.643

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

Mackay model : 1.47E+010

Octanol/air (Koa) model: 1.08E+009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 141.3378 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 148.9378 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.908 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.862 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 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.349E+004 L/kg (MCI method)

Log Koc: 4.638 (MCI method)

Koc : 2.225E+004 L/kg (Kow method)

Log Koc: 4.347 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.404 (BCF = 2533 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9806 days (HL = 0.1046 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.005 (BCF = 10.12)

Log BAF Arnot-Gobas method (upper trophic) = 1.008 (BAF = 10.19)

log Kow used: 7.25 (estimated)

Volatilization from Water:

Henry LC: 9.9E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.474E+013 hours (6.14E+011 days)

Half-Life from Model Lake : 1.608E+014 hours (6.698E+012 days)

Removal In Wastewater Treatment:

Total removal: 93.93 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.15 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 0.0341 0.977 1000

Water 13.4 900 1000

Soil 68.7 1.8e+003 1000

Sediment 17.8 8.1e+003 0

Persistence Time: 1.3e+003 hr

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