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CAS Number: 50-03-3

SMILES : C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C)C1

CHEM : Hydrocortisone acetate

MOL FOR: C23 H32 O6

MOL WT : 404.51

------------------------------ 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) = 2.36

Log Kow (Exper. database match) = 2.19

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 510.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 217.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.18E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 2.91E-011 (Modified Grain method)

MP (exp database): 223 dec deg C

Subcooled liquid VP: 2.88E-011 mm Hg (25 deg C, Mod-Grain method)

: 3.83E-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): 38.71

log Kow used: 2.19 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 14.1 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 24.768 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Ketones

a-,b-Ketone alcohol

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.24E-012 atm-m3/mole (6.32E-007 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: 2.997E-015 atm-m3/mole (3.037E-010 Pa-m3/mole)

VP: 2.18E-013 mm Hg (source: MPBPVP)

WS: 38.7 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.19 (exp database)

Log Kaw used: -9.593 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.783

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3498

Biowin2 (Non-Linear Model) : 0.0262

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9241 (months )

Biowin4 (Primary Survey Model) : 3.1178 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6966

Biowin6 (MITI Non-Linear Model): 0.2344

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.6143

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): 3.84E-009 Pa (2.88E-011 mm Hg)

Log Koa (Koawin est ): 11.783

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 781

Octanol/air (Koa) model: 0.149

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.923

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 112.8795 E-12 cm3/molecule-sec

Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.137 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)

0.923 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.86 L/kg (MCI method)

Log Koc: 1.460 (MCI method)

Koc : 43.57 L/kg (Kow method)

Log Koc: 1.639 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec

Kb Half-Life at pH 8: 4.016 days

Kb Half-Life at pH 7: 40.159 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.112 (BCF = 12.94 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5335 days (HL = 0.02928 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.109)

Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.109)

log Kow used: 2.19 (expkow database)

Volatilization from Water:

Henry LC: 6.24E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.887E+008 hours (7.863E+006 days)

Half-Life from Model Lake : 2.059E+009 hours (8.578E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.46 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.37 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 0.0802 2.08 1000

Water 32.3 1.44e+003 1000

Soil 67.5 2.88e+003 1000

Sediment 0.108 1.3e+004 0

Persistence Time: 1.09e+003 hr

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