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CAS Number: 158567-65-8

SMILES : CCCCCCCCC(CCCCCCCC)C(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)

C

CHEM :

MOL FOR: C45 H82 O2

MOL WT : 655.15

------------------------------ 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) = 17.61

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

Boiling Pt (deg C): 617.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 267.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.71E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 7.62E-012 (Modified Grain method)

Subcooled liquid VP: 2.61E-011 mm Hg (25 deg C, Mod-Grain method)

: 3.49E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.324e-014

log Kow used: 17.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.5515e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 9.76E-001 atm-m3/mole (9.89E+004 Pa-m3/mole)

Group Method: 5.23E-001 atm-m3/mole (5.30E+004 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: 7.783E-001 atm-m3/mole (7.887E+004 Pa-m3/mole)

VP: 5.71E-014 mm Hg (source: MPBPVP)

WS: 6.32E-014 mg/L (source: WSKOWWIN)

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

Log Kow used: 17.61 (KowWin est)

Log Kaw used: 1.601 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.009

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4588

Biowin2 (Non-Linear Model) : 0.1220

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0640 (months )

Biowin4 (Primary Survey Model) : 3.3627 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1852

Biowin6 (MITI Non-Linear Model): 0.0094

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.7521

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): 3.48E-009 Pa (2.61E-011 mm Hg)

Log Koa (Koawin est ): 16.009

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

Mackay model : 862

Octanol/air (Koa) model: 2.51E+003

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 = 62.7426 E-12 cm3/molecule-sec

Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.046 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: 11.102 (MCI method)

Koc : 3.982E+010 L/kg (Kow method)

Log Koc: 10.600 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.090E-002 L/mol-sec

Kb Half-Life at pH 8: 2.015 years

Kb Half-Life at pH 7: 20.146 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) = 4.2650 days (HL = 1.841e+004 days)

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

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9032)

log Kow used: 17.61 (estimated)

Volatilization from Water:

Henry LC: 0.523 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.615 hours

Half-Life from Model Lake : 243.1 hours (10.13 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 0.0888 4.09 1000

Water 12.7 1.44e+003 1000

Soil 87.2 2.88e+003 1000

Sediment 0.000502 1.3e+004 0

Persistence Time: 1.79e+003 hr

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