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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