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CAS Number: 434-13-9
SMILES : CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C
CHEM : Cholan-24-oic acid, 3-hydroxy-, (3,5 )-
MOL FOR: C24 H40 O3
MOL WT : 376.58
------------------------------ 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) = 6.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.7E-009 (Modified Grain method)
MP (exp database): 186 deg C
Subcooled liquid VP: 1.33E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1784
log Kow used: 6.19 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.377 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0157 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 : 3.86E-010 atm-m3/mole (3.91E-005 Pa-m3/mole)
Group Method: 8.48E-012 atm-m3/mole (8.59E-007 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: 7.694E-011 atm-m3/mole (7.796E-006 Pa-m3/mole)
VP: 2.77E-011 mm Hg (source: MPBPVP)
WS: 0.178 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.19 (KowWin est)
Log Kaw used: -7.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4318
Biowin2 (Non-Linear Model) : 0.0176
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4673 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5126 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3709
Biowin6 (MITI Non-Linear Model): 0.0377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7088
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): 1.77E-007 Pa (1.33E-009 mm Hg)
Log Koa (Koawin est ): 13.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.9
Octanol/air (Koa) model: 24.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.7953 E-12 cm3/molecule-sec
Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.931 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.021E+004 L/kg (MCI method)
Log Koc: 4.306 (MCI method)
Koc : 1473 L/kg (Kow method)
Log Koc: 3.168 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5179 days (HL = 32.95 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.847 (BCF = 7034)
Log BAF Arnot-Gobas method (upper trophic) = 5.358 (BAF = 2.282e+005)
log Kow used: 6.19 (estimated)
Volatilization from Water:
Henry LC: 8.48E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.34E+008 hours (5.583E+006 days)
Half-Life from Model Lake : 1.462E+009 hours (6.09E+007 days)
Removal In Wastewater Treatment:
Total removal: 92.81 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.04 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 0.0282 5.86 1000
Water 10.2 900 1000
Soil 78.8 1.8e+003 1000
Sediment 11 8.1e+003 0
Persistence Time: 1.88e+003 hr