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CAS Number: 83-45-4
SMILES : C12(C)C3CCC4(C)C(C(C)CCC(CC)C(C)C)CCC4C3CCC1CC(O)CC2
CHEM : 3-BETA, 5-ALPHA-STIGMASTAN-3-OL
MOL FOR: C29 H52 O1
MOL WT : 416.74
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 9.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.33E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.1E-008 (Modified Grain method)
MP (exp database): 144 deg C
Subcooled liquid VP: 8.54E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.805e-005
log Kow used: 9.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00040716 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-004 atm-m3/mole (2.88E+001 Pa-m3/mole)
Group Method: 9.96E-005 atm-m3/mole (1.01E+001 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: 7.681E-006 atm-m3/mole (7.783E-001 Pa-m3/mole)
VP: 5.33E-010 mm Hg (source: MPBPVP)
WS: 3.81E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.73 (KowWin est)
Log Kaw used: -1.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3400
Biowin2 (Non-Linear Model) : 0.0053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0140 (months )
Biowin4 (Primary Survey Model) : 3.0691 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0196
Biowin6 (MITI Non-Linear Model): 0.0052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4400
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): 1.14E-006 Pa (8.54E-009 mm Hg)
Log Koa (Koawin est ): 11.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63
Octanol/air (Koa) model: 0.114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 0.901
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.4737 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.494 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.901 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.848E+006 L/kg (MCI method)
Log Koc: 6.686 (MCI method)
Koc : 7.863E+005 L/kg (Kow method)
Log Koc: 5.896 (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 = 2.785 (BCF = 609.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5013 days (HL = 317.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.826 (BCF = 66.96)
Log BAF Arnot-Gobas method (upper trophic) = 5.401 (BAF = 2.519e+005)
log Kow used: 9.73 (estimated)
Volatilization from Water:
Henry LC: 9.96E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.08 hours
Half-Life from Model Lake : 324.8 hours (13.53 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0888 4.99 1000
Water 10.1 1.44e+003 1000
Soil 75.5 2.88e+003 1000
Sediment 14.2 1.3e+004 0
Persistence Time: 2.11e+003 hr