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CAS Num: 000081-25-4

SMILES : O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C

CHEM : Cholan-24-oic acid, 3,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12


MOL FOR: C24 H40 O5

MOL WT : 408.58

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.52

Log Kow (Exper. database match) = 2.02

Exper. Ref: RODA,A ET AL. (1990)

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

Boiling Pt (deg C): 544.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 233.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.66E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 1.29E-012 (Modified Grain method)

MP (exp database): 198 deg C

Subcooled liquid VP: 6.42E-013 mm Hg (25 deg C, Mod-Grain method)

: 8.56E-011 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 126.7

log Kow used: 2.02 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 175 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1402.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 5.16E-013 atm-m3/mole (5.22E-008 Pa-m3/mole)

Group Method: 3.08E-021 atm-m3/mole (3.12E-016 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: 4.099E-017 atm-m3/mole (4.153E-012 Pa-m3/mole)

VP: 9.66E-015 mm Hg (source: MPBPVP)

WS: 127 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.02 (exp database)

Log Kaw used: -10.676 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.696

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7340

Biowin2 (Non-Linear Model) : 0.0959

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7165 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7253 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5835

Biowin6 (MITI Non-Linear Model): 0.0528

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1244

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): 8.56E-011 Pa (6.42E-013 mm Hg)

Log Koa (Koawin est ): 12.696

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

Mackay model : 3.5E+004

Octanol/air (Koa) model: 1.22

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.99

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.7944 E-12 cm3/molecule-sec

Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.077 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.99 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2636 L/kg (MCI method)

Log Koc: 3.421 (MCI method)

Koc : 2.819 L/kg (Kow method)

Log Koc: 0.450 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1354 days (HL = 0.7322 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.055 (BCF = 11.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.055 (BAF = 11.36)

log Kow used: 2.02 (expkow database)

Volatilization from Water:

Henry LC: 5.16E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.294E+009 hours (9.556E+007 days)

Half-Life from Model Lake : 2.502E+010 hours (1.043E+009 days)

Removal In Wastewater Treatment:

Total removal: 2.26 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.17 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 0.13 4.15 1000

Water 15.9 900 1000

Soil 81.6 1.8e+003 1000

Sediment 2.39 8.1e+003 0

Persistence Time: 1.21e+003 hr

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