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CAS Number: 53-06-5
SMILES : CC13CCC(=O)C=C1CCC4C2CCC(O)(C(=O)CO)C2(C)CC(=O)C34
CHEM : Cortisone
MOL FOR: C21 H28 O5
MOL WT : 360.45
------------------------------ 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) = 1.81
Log Kow (Exper. database match) = 1.47
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.51E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.02E-011 (Modified Grain method)
MP (exp database): 222 deg C
Subcooled liquid VP: 5.78E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.7E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 297.4
log Kow used: 1.47 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 280 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 322.11 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.03E-010 atm-m3/mole (6.11E-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: 7.192E-016 atm-m3/mole (7.288E-011 Pa-m3/mole)
VP: 4.51E-013 mm Hg (source: MPBPVP)
WS: 297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (exp database)
Log Kaw used: -7.608 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2034
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8588 (months )
Biowin4 (Primary Survey Model) : 2.9302 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5888
Biowin6 (MITI Non-Linear Model): 0.1955
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1379
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): 7.71E-009 Pa (5.78E-011 mm Hg)
Log Koa (Koawin est ): 9.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 389
Octanol/air (Koa) model: 0.000294
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.023
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.7719 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.169 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):
1 (Junge-Pankow, Mackay avg)
0.023 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 112.3 L/kg (MCI method)
Log Koc: 2.050 (MCI method)
Koc : 20.25 L/kg (Kow method)
Log Koc: 1.307 (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 = 0.637 (BCF = 4.334 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3190 days (HL = 0.04797 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.444 (BCF = 2.778)
Log BAF Arnot-Gobas method (upper trophic) = 0.444 (BAF = 2.778)
log Kow used: 1.47 (expkow database)
Volatilization from Water:
Henry LC: 6.03E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.843E+006 hours (7.681E+004 days)
Half-Life from Model Lake : 2.011E+007 hours (8.379E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.0654 2.13 1000
Water 20.7 1.44e+003 1000
Soil 79.1 2.88e+003 1000
Sediment 0.158 1.3e+004 0
Persistence Time: 1.4e+003 hr