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CAS Number: 434-16-2

SMILES : OC(CCC(C1=CC=C2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1

CHEM : Cholesta-5,7-dien-3-ol, (3.beta.)-

MOL FOR: C27 H44 O1

MOL WT : 384.65

------------------------------ 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) = 8.65

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

Boiling Pt (deg C): 436.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 167.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.05E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.07E-007 (Modified Grain method)

MP (exp database): 150.5 deg C

Subcooled liquid VP: 1.53E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.03E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0005022

log Kow used: 8.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0048425 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.41E-004 atm-m3/mole (1.43E+001 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: 8.113E-007 atm-m3/mole (8.220E-002 Pa-m3/mole)

VP: 8.05E-010 mm Hg (source: MPBPVP)

WS: 0.000502 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.65 (KowWin est)

Log Kaw used: -2.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.889

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3553

Biowin2 (Non-Linear Model) : 0.0083

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0849 (months )

Biowin4 (Primary Survey Model) : 3.1153 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1134

Biowin6 (MITI Non-Linear Model): 0.0122

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1805

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-006 Pa (1.53E-008 mm Hg)

Log Koa (Koawin est ): 10.889

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

Mackay model : 1.47

Octanol/air (Koa) model: 0.019

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.982

Mackay model : 0.992

Octanol/air (Koa) model: 0.603

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 296.5430 E-12 cm3/molecule-sec

Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.970 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec

Half-Life = 0.005 Days (at 7E11 mol/cm3)

Half-Life = 7.419 Min

Fraction sorbed to airborne particulates (phi):

0.987 (Junge-Pankow, Mackay avg)

0.603 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.553E+006 L/kg (MCI method)

Log Koc: 6.191 (MCI method)

Koc : 1.987E+005 L/kg (Kow method)

Log Koc: 5.298 (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 = 3.314 (BCF = 2060 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.1780 days (HL = 150.6 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.648 (BCF = 444.4)

Log BAF Arnot-Gobas method (upper trophic) = 6.077 (BAF = 1.195e+006)

log Kow used: 8.65 (estimated)

Volatilization from Water:

Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 10.15 hours

Half-Life from Model Lake : 275.1 hours (11.46 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.00217 0.108 1000

Water 7.32 1.44e+003 1000

Soil 57.1 2.88e+003 1000

Sediment 35.5 1.3e+004 0

Persistence Time: 2.43e+003 hr

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