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CAS Number: 604-35-3

SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)C

CHEM : Cholest-5-en-3-ol (3 )-, acetate

MOL FOR: C29 H48 O2

MOL WT : 428.70

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

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) = 9.74

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

Boiling Pt (deg C): 442.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 167.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.57E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.43E-006 (Modified Grain method)

Subcooled liquid VP: 7.57E-007 mm Hg (25 deg C, Mod-Grain method)

: 0.000101 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.679e-006

log Kow used: 9.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00017999 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.09E-002 atm-m3/mole (1.10E+003 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: 1.498E-003 atm-m3/mole (1.518E+002 Pa-m3/mole)

VP: 2.57E-008 mm Hg (source: MPBPVP)

WS: 9.68E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.74 (KowWin est)

Log Kaw used: -0.351 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.091

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3498

Biowin2 (Non-Linear Model) : 0.0797

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9678 (months )

Biowin4 (Primary Survey Model) : 3.1513 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1913

Biowin6 (MITI Non-Linear Model): 0.0159

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2281

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): 0.000101 Pa (7.57E-007 mm Hg)

Log Koa (Koawin est ): 10.091

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

Mackay model : 0.0297

Octanol/air (Koa) model: 0.00303

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.518

Mackay model : 0.704

Octanol/air (Koa) model: 0.195

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 123.6346 E-12 cm3/molecule-sec

Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.038 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.611 (Junge-Pankow, Mackay avg)

0.195 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.682E+006 L/kg (MCI method)

Log Koc: 6.939 (MCI method)

Koc : 1.766E+006 L/kg (Kow method)

Log Koc: 6.247 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec

Kb Half-Life at pH 8: 128.021 days

Kb Half-Life at pH 7: 3.505 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.779 (BCF = 601.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.9563 days (HL = 90.44 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.439 (BCF = 27.51)

Log BAF Arnot-Gobas method (upper trophic) = 4.760 (BAF = 5.76e+004)

log Kow used: 9.74 (estimated)

Volatilization from Water:

Henry LC: 0.0109 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.224 hours

Half-Life from Model Lake : 197.9 hours (8.245 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 0.0291 1.33 1000

Water 9.52 1.44e+003 1000

Soil 67.5 2.88e+003 1000

Sediment 23 1.3e+004 0

Persistence Time: 2.11e+003 hr

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