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CAS Number: 98319-26-7
SMILES : O=C1NC2CCC3C4CCC(C(=O)NC(C)(C)C)C4(C)CCC3C2(C)C=C1
CHEM : Proscar
MOL FOR: C23 H36 N2 O2
MOL WT : 372.56
------------------------------ 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) = 3.20
Log Kow (Exper. database match) = 3.03
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.79E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.39E-010 (Modified Grain method)
MP (exp database): 252-254 deg C
Subcooled liquid VP: 1.42E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.89E-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): 11.68
log Kow used: 3.03 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 300.87 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.77E-011 atm-m3/mole (3.82E-006 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: 2.010E-013 atm-m3/mole (2.037E-008 Pa-m3/mole)
VP: 4.79E-012 mm Hg (source: MPBPVP)
WS: 11.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (exp database)
Log Kaw used: -8.812 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4387
Biowin2 (Non-Linear Model) : 0.1122
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6311 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2608 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2549
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3701
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): 1.89E-007 Pa (1.42E-009 mm Hg)
Log Koa (Koawin est ): 11.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.8
Octanol/air (Koa) model: 0.171
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.932
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.5134 E-12 cm3/molecule-sec
Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.312 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.932 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.552E+004 L/kg (MCI method)
Log Koc: 4.658 (MCI method)
Koc : 354.8 L/kg (Kow method)
Log Koc: 2.550 (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 = 1.666 (BCF = 46.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7203 days (HL = 0.1904 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.663 (BCF = 45.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.663 (BAF = 45.99)
log Kow used: 3.03 (expkow database)
Volatilization from Water:
Henry LC: 3.77E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.998E+007 hours (1.249E+006 days)
Half-Life from Model Lake : 3.27E+008 hours (1.363E+007 days)
Removal In Wastewater Treatment:
Total removal: 5.95 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 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 0.0204 4.49 1000
Water 3.67 4.32e+003 1000
Soil 76.5 8.64e+003 1000
Sediment 19.8 3.89e+004 0
Persistence Time: 6.9e+003 hr