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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
.alpha.)-
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)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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