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CAS Num: 000475-31-0
SMILES : O=C(NCC(=O)O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C
CHEM : Glycocholic acid
MOL FOR: C26 H43 N1 O6
MOL WT : 465.64
------------------------------ 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) = 2.41
Log Kow (Exper. database match) = 1.65
Exper. Ref: RODA,A ET AL. (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 664.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.58E-016 (Modified Grain method)
MP (exp database): 166.5 deg C
Subcooled liquid VP: 5.56E-017 mm Hg (25 deg C, Mod-Grain method)
: 7.41E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 46.25
log Kow used: 1.65 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.3 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36289 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.43E-018 atm-m3/mole (3.48E-013 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: 2.570E-020 atm-m3/mole (2.604E-015 Pa-m3/mole)
VP: 1.94E-018 mm Hg (source: MPBPVP)
WS: 46.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (exp database)
Log Kaw used: -15.853 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.503
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9170
Biowin2 (Non-Linear Model) : 0.4105
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5362 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5898
Biowin6 (MITI Non-Linear Model): 0.0385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6663
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): 7.41E-015 Pa (5.56E-017 mm Hg)
Log Koa (Koawin est ): 17.503
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E+008
Octanol/air (Koa) model: 7.82E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.2338 E-12 cm3/molecule-sec
Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.753 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1472 L/kg (MCI method)
Log Koc: 3.168 (MCI method)
Koc : 1.659 L/kg (Kow method)
Log Koc: 0.220 (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) = -0.9664 days (HL = 0.108 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.651 (BCF = 4.473)
Log BAF Arnot-Gobas method (upper trophic) = 0.651 (BAF = 4.473)
log Kow used: 1.65 (expkow database)
Volatilization from Water:
Henry LC: 3.43E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.683E+014 hours (1.535E+013 days)
Half-Life from Model Lake : 4.018E+015 hours (1.674E+014 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.0232 3.51 1000
Water 12.5 900 1000
Soil 86.4 1.8e+003 1000
Sediment 1.03 8.1e+003 0
Persistence Time: 1.66e+003 hr