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CAS Num: 000083-46-5
SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4
CHEM : STIGMAST-5-EN-3-OL, (3.BETA.)-
MOL FOR: C29 H50 O1
MOL WT : 414.72
------------------------------ 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) = 9.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 448.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.77E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.03E-008 (Modified Grain method)
MP (exp database): 147 deg C
Subcooled liquid VP: 6.53E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.71E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.632e-005
log Kow used: 9.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00054678 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.95E-004 atm-m3/mole (2.99E+001 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: 4.441E-006 atm-m3/mole (4.500E-001 Pa-m3/mole)
VP: 3.77E-010 mm Hg (source: MPBPVP)
WS: 4.63E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.65 (KowWin est)
Log Kaw used: -1.919 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.569
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3410
Biowin2 (Non-Linear Model) : 0.0054
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0184 (months )
Biowin4 (Primary Survey Model) : 3.0720 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0004
Biowin6 (MITI Non-Linear Model): 0.0051
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4330
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): 8.71E-007 Pa (6.53E-009 mm Hg)
Log Koa (Koawin est ): 11.569
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.45
Octanol/air (Koa) model: 0.091
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 0.879
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.8221 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.966 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.879 (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 : 7.102E+005 L/kg (Kow method)
Log Koc: 5.851 (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 = 2.827 (BCF = 671.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4702 days (HL = 295.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.891 (BCF = 77.82)
Log BAF Arnot-Gobas method (upper trophic) = 5.458 (BAF = 2.873e+005)
log Kow used: 9.65 (estimated)
Volatilization from Water:
Henry LC: 0.000295 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.12 hours
Half-Life from Model Lake : 237.5 hours (9.897 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 0.0285 1.27 1000
Water 10.4 1.44e+003 1000
Soil 72.2 2.88e+003 1000
Sediment 17.4 1.3e+004 0
Persistence Time: 2.01e+003 hr