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CAS Number: 126-19-2
SMILES : O(CC(C1)C)C(C1)(OC2CC3C(CCC4CC5O)C6C4(CC5)C)C(C)C2C3(CC6)C
CHEM : SPIROSTAN-3-OL, (3.BETA.,5.BETA.,25S)-
MOL FOR: C27 H44 O3
MOL WT : 416.65
------------------------------ 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) = 7.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 465.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.89E-009 (Modified Grain method)
MP (exp database): 200.5 deg C
Subcooled liquid VP: 2.07E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.76E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006622
log Kow used: 7.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.089864 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-009 atm-m3/mole (1.56E-004 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: 2.409E-009 atm-m3/mole (2.441E-004 Pa-m3/mole)
VP: 2.91E-011 mm Hg (source: MPBPVP)
WS: 0.00662 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.11 (KowWin est)
Log Kaw used: -7.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5386
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7847 (months )
Biowin4 (Primary Survey Model) : 2.8963 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1702
Biowin6 (MITI Non-Linear Model): 0.0025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8317
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): 2.76E-007 Pa (2.07E-009 mm Hg)
Log Koa (Koawin est ): 14.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 10.9
Octanol/air (Koa) model: 50.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.9686 E-12 cm3/molecule-sec
Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.834 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.467E+004 L/kg (MCI method)
Log Koc: 4.976 (MCI method)
Koc : 1.842E+004 L/kg (Kow method)
Log Koc: 4.265 (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 = 4.070 (BCF = 1.176e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8870 days (HL = 770.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.971 (BCF = 9352)
Log BAF Arnot-Gobas method (upper trophic) = 7.012 (BAF = 1.027e+007)
log Kow used: 7.11 (estimated)
Volatilization from Water:
Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.76E+005 hours (3.233E+004 days)
Half-Life from Model Lake : 8.466E+006 hours (3.527E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.89 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.11 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 0.0565 3.67 1000
Water 7.41 1.44e+003 1000
Soil 61.2 2.88e+003 1000
Sediment 31.4 1.3e+004 0
Persistence Time: 2.55e+003 hr