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CAS Number: 361-09-1
SMILES : C12(C)C3CC(O)C4(C)C(C(C)CCC(=O)O([Na]))CCC4C3C(O)CC1CC(O)CC2
CHEM : Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3.alpha.,5.
beta.,7.alpha.,12.alpha.)-
MOL FOR: C24 H39 O5 Na1
MOL WT : 430.57
------------------------------ 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) = -0.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 740.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 324.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.87E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 6.5E-021 (Modified Grain method)
Subcooled liquid VP: 1.19E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3520
log Kow used: -0.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 367.01 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.18E-013 atm-m3/mole (5.25E-008 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: 7.838E-027 atm-m3/mole (7.942E-022 Pa-m3/mole)
VP: 4.87E-023 mm Hg (source: MPBPVP)
WS: 3.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.29 (KowWin est)
Log Kaw used: -10.674 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.384
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): 1.59E-017 Pa (1.19E-019 mm Hg)
Log Koa (Koawin est ): 10.384
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E+011
Octanol/air (Koa) model: 0.00594
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.322
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.7689 E-12 cm3/molecule-sec
Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.112 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.322 (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 : 0.1487 L/kg (Kow method)
Log Koc: -0.828 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5720 days (HL = 0.2679 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.013 (BCF = 10.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.013 (BAF = 10.29)
log Kow used: 2.02 (expkow database)
Volatilization from Water:
Henry LC: 5.18E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.345E+009 hours (9.772E+007 days)
Half-Life from Model Lake : 2.559E+010 hours (1.066E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.137 4.22 1000
Water 16.1 900 1000
Soil 81.4 1.8e+003 1000
Sediment 2.42 8.1e+003 0
Persistence Time: 1.19e+003 hr