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CAS Number: 128-13-2
SMILES : C1C(O)CC2CC(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1
CHEM : Ursodeoxycholic acid
MOL FOR: C24 H40 O4
MOL WT : 392.58
------------------------------ 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) = 5.06
Log Kow (Exper. database match) = 3.00
Exper. Ref: RODA,A ET AL. (1990)
Log Kow (Exper. database match) = 4.15
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 3.85E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.13E-010 (Modified Grain method)
MP (exp database): 119 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 v1.42):
Water Solubility at 25 deg C (mg/L): 2.414
log Kow used: 4.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 20 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 89.9 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: 8.238E-013 atm-m3/mole (8.347E-008 Pa-m3/mole)
VP: 3.85E-012 mm Hg (source: MPBPVP)
WS: 2.41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (exp database)
Log Kaw used: -9.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.389
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 ): 13.389
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 684
Octanol/air (Koa) model: 6.01
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
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)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1591 L/kg (MCI method)
Log Koc: 3.202 (MCI method)
Koc : 42.49 L/kg (Kow method)
Log Koc: 1.628 (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) = 0.7055 days (HL = 5.076 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.936 (BCF = 863.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.943 (BAF = 877.6)
log Kow used: 4.15 (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: 37.35 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 36.97 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 0.103 4.86 1000
Water 14.7 900 1000
Soil 83.9 1.8e+003 1000
Sediment 1.31 8.1e+003 0
Persistence Time: 1.35e+003 hr