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CAS Number: 18641-59-3

SMILES : O=C(OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC

CC)CCCCCCCCCCCCC

CHEM :

MOL FOR: C61 H116 O8

MOL WT : 977.60

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 24.42

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

Boiling Pt (deg C): 886.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.61E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 3.48E-020 (Modified Grain method)

Subcooled liquid VP: 1.34E-018 mm Hg (25 deg C, Mod-Grain method)

: 1.79E-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): 6.512e-022

log Kow used: 24.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.776e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.92E-006 atm-m3/mole (6.00E-001 Pa-m3/mole)

Group Method: 4.35E-007 atm-m3/mole (4.41E-002 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: 1.975E+006 atm-m3/mole (2.001E+011 Pa-m3/mole)

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

WS: 6.51E-022 mg/L (source: WSKOWWIN)

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

Log Kow used: 24.42 (KowWin est)

Log Kaw used: -3.616 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 28.036

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2286

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5809 (weeks-months)

Biowin4 (Primary Survey Model) : 4.2760 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.8176

Biowin6 (MITI Non-Linear Model): 0.9990

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9515

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): 1.79E-016 Pa (1.34E-018 mm Hg)

Log Koa (Koawin est ): 28.036

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

Mackay model : 1.68E+010

Octanol/air (Koa) model: 2.67E+015

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 = 70.5633 E-12 cm3/molecule-sec

Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.819 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: 15.635 (MCI method)

Koc : 2.001E+014 L/kg (Kow method)

Log Koc: 14.301 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.768E-002 L/mol-sec

Kb Half-Life at pH 8: 212.874 days

Kb Half-Life at pH 7: 5.828 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) = 2.4957 days (HL = 313.1 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: 24.42 (estimated)

Volatilization from Water:

Henry LC: 4.35E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4211 hours (175.5 days)

Half-Life from Model Lake : 4.621E+004 hours (1925 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 0.125 3.64 1000

Water 16.5 900 1000

Soil 83.4 1.8e+003 1000

Sediment 7.48e-011 8.1e+003 0

Persistence Time: 1.16e+003 hr

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