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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

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