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CAS Number: 52-01-7
SMILES : O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2SC(=O)C)C4)(C3)C)(C4)C5)C5
CHEM : Spironolactone
MOL FOR: C24 H32 O4 S1
MOL WT : 416.58
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.88
Log Kow (Exper. database match) = 2.78
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.26
Exper. Ref: HANSCH,C & LEO,AJ (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.49E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.32E-009 (Modified Grain method)
MP (exp database): 207.5 deg C
Subcooled liquid VP: 4.72E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.29E-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): 28.38
log Kow used: 2.26 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 22 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5645 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-010 atm-m3/mole (1.15E-005 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: 1.060E-012 atm-m3/mole (1.074E-007 Pa-m3/mole)
VP: 5.49E-011 mm Hg (source: MPBPVP)
WS: 28.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (exp database)
Log Kaw used: -8.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1784
Biowin2 (Non-Linear Model) : 0.0115
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7600 (months )
Biowin4 (Primary Survey Model) : 2.9931 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3719
Biowin6 (MITI Non-Linear Model): 0.0347
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6212
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): 6.29E-007 Pa (4.72E-009 mm Hg)
Log Koa (Koawin est ): 10.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.77
Octanol/air (Koa) model: 0.00959
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 0.434
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.4687 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.131 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.434 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5042 L/kg (MCI method)
Log Koc: 3.703 (MCI method)
Koc : 119.1 L/kg (Kow method)
Log Koc: 2.076 (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 = 1.158 (BCF = 14.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4853 days (HL = 0.3271 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.228 (BCF = 16.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.228 (BAF = 16.9)
log Kow used: 2.26 (expkow database)
Volatilization from Water:
Henry LC: 1.14E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.048E+007 hours (4.368E+005 days)
Half-Life from Model Lake : 1.144E+008 hours (4.765E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.57 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 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 0.0319 2.07 1000
Water 11.1 1.44e+003 1000
Soil 84.7 2.88e+003 1000
Sediment 4.14 1.3e+004 0
Persistence Time: 2.08e+003 hr