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CAS Number: 93385-14-9

SMILES : CC(C)CCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCC(C)C)(C(=O)OCCCCCCCCC

CCCCC(C)C)O

CHEM :

MOL FOR: C54 H104 O7

MOL WT : 865.43

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 20.74

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

Boiling Pt (deg C): 792.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 2.38E-021 (Modified Grain method)

Subcooled liquid VP: 8.98E-020 mm Hg (25 deg C, Mod-Grain method)

: 1.2E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.703e-017

log Kow used: 20.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.6543e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 9.41E-005 atm-m3/mole (9.54E+000 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: 6.687E+001 atm-m3/mole (6.775E+006 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 1.7E-017 mg/L (source: WSKOWWIN)

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

Log Kow used: 20.74 (KowWin est)

Log Kaw used: -2.415 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.155

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6741

Biowin2 (Non-Linear Model) : 0.7747

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4952 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.1326 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1128

Biowin6 (MITI Non-Linear Model): 0.9374

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1080

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): 1.2E-017 Pa (8.98E-020 mm Hg)

Log Koa (Koawin est ): 23.155

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

Mackay model : 2.51E+011

Octanol/air (Koa) model: 3.51E+010

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 = 66.8868 E-12 cm3/molecule-sec

Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.919 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 1E+010 L/kg (MCI method)

Log Koc: 12.044 (MCI method)

Koc : 7.151E+011 L/kg (Kow method)

Log Koc: 11.854 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.100E-003 L/mol-sec

Kb Half-Life at pH 8: 4.306 years

Kb Half-Life at pH 7: 43.064 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) = 1.9264 days (HL = 84.42 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: 20.74 (estimated)

Volatilization from Water:

Henry LC: 9.41E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 21.31 hours

Half-Life from Model Lake : 479.1 hours (19.96 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 0.0305 3.84 1000

Water 5.89 4.32e+003 1000

Soil 94.1 8.64e+003 1000

Sediment 2.78e-007 3.89e+004 0

Persistence Time: 4.95e+003 hr

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