This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000083-44-3
SMILES : O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1)C4)(C3O)C)C4)C
CHEM : Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-
MOL FOR: C24 H40 O4
MOL WT : 392.58
------------------------------ 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) = 5.06
Log Kow (Exper. database match) = 3.50
Exper. Ref: RODA,A ET AL. (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 508.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.69E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-010 (Modified Grain method)
MP (exp database): 177 deg C
Subcooled liquid VP: 3.29E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.39E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.668
log Kow used: 3.50 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 43.6 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.216 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 : 1.41E-011 atm-m3/mole (1.43E-006 Pa-m3/mole)
Group Method: 1.62E-016 atm-m3/mole (1.64E-011 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: 5.179E-014 atm-m3/mole (5.247E-009 Pa-m3/mole)
VP: 8.69E-013 mm Hg (source: MPBPVP)
WS: 8.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (exp database)
Log Kaw used: -9.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.739
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5829
Biowin2 (Non-Linear Model) : 0.0417
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5919 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6189 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4772
Biowin6 (MITI Non-Linear Model): 0.0446
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4166
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): 4.39E-009 Pa (3.29E-011 mm Hg)
Log Koa (Koawin est ): 12.739
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 684
Octanol/air (Koa) model: 1.35
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.7948 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.431 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1610 L/kg (MCI method)
Log Koc: 3.207 (MCI method)
Koc : 18.57 L/kg (Kow method)
Log Koc: 1.269 (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) = 0.5057 days (HL = 3.204 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.428 (BCF = 268.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.429 (BAF = 268.6)
log Kow used: 3.50 (expkow database)
Volatilization from Water:
Henry LC: 1.41E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.227E+007 hours (3.428E+006 days)
Half-Life from Model Lake : 8.975E+008 hours (3.74E+007 days)
Removal In Wastewater Treatment:
Total removal: 13.03 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.85 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 0.138 4.86 1000
Water 15.8 900 1000
Soil 82.6 1.8e+003 1000
Sediment 1.43 8.1e+003 0
Persistence Time: 1.23e+003 hr