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CAS Number: 53-43-0
SMILES : C1C(O)CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
CHEM : Androst-5-en-17-one, 3-hydroxy-, (3B)-
MOL FOR: C19 H28 O2
MOL WT : 288.43
------------------------------ 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) = 2.98
Log Kow (Exper. database match) = 3.23
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.34E-006 (Modified Grain method)
MP (exp database): 140-141 deg C
Subcooled liquid VP: 3.63E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.84E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 80.88
log Kow used: 3.23 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 63.5 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 443.61 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.62E-009 atm-m3/mole (6.70E-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: 1.178E-010 atm-m3/mole (1.193E-005 Pa-m3/mole)
VP: 2.51E-008 mm Hg (source: MPBPVP)
WS: 80.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (exp database)
Log Kaw used: -6.568 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.798
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4079
Biowin2 (Non-Linear Model) : 0.0205
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2750 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2319 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4828
Biowin6 (MITI Non-Linear Model): 0.1514
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1265
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): 4.84E-005 Pa (3.63E-007 mm Hg)
Log Koa (Koawin est ): 9.798
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.062
Octanol/air (Koa) model: 0.00154
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.691
Mackay model : 0.832
Octanol/air (Koa) model: 0.11
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 126.9923 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.011 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):
0.762 (Junge-Pankow, Mackay avg)
0.11 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2185 L/kg (MCI method)
Log Koc: 3.339 (MCI method)
Koc : 313.2 L/kg (Kow method)
Log Koc: 2.496 (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 = 1.798 (BCF = 62.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1498 days (HL = 1.412 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.140 (BCF = 138.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.140 (BAF = 138.1)
log Kow used: 3.23 (expkow database)
Volatilization from Water:
Henry LC: 6.62E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.502E+005 hours (6258 days)
Half-Life from Model Lake : 1.639E+006 hours (6.828E+004 days)
Removal In Wastewater Treatment:
Total removal: 8.20 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.05 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 0.0406 1.31 1000
Water 15.8 900 1000
Soil 82.2 1.8e+003 1000
Sediment 1.96 8.1e+003 0
Persistence Time: 1.22e+003 hr