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CAS Number: 53-03-2
SMILES : O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(=O)C3C2(C)C=C1
CHEM : Prednisone
MOL FOR: C21 H26 O5
MOL WT : 358.44
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.59
Log Kow (Exper. database match) = 1.46
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 502.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.82E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.09E-011 (Modified Grain method)
MP (exp database): 224 dec deg C
Subcooled liquid VP: 5.17E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.89E-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): 312
log Kow used: 1.46 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 274.18 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.83E-010 atm-m3/mole (2.86E-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: 5.774E-016 atm-m3/mole (5.851E-011 Pa-m3/mole)
VP: 3.82E-013 mm Hg (source: MPBPVP)
WS: 312 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.46 (exp database)
Log Kaw used: -7.937 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.397
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2043
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8632 (months )
Biowin4 (Primary Survey Model) : 2.9331 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5678
Biowin6 (MITI Non-Linear Model): 0.1452
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0450
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): 6.89E-009 Pa (5.17E-011 mm Hg)
Log Koa (Koawin est ): 9.397
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 435
Octanol/air (Koa) model: 0.000612
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0467
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.9149 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.890 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.0467 (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 L/kg (Kow method)
Log Koc: 1.301 (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 = 0.630 (BCF = 4.269 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3117 days (HL = 0.04878 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.440 (BCF = 2.751)
Log BAF Arnot-Gobas method (upper trophic) = 0.440 (BAF = 2.751)
log Kow used: 1.46 (expkow database)
Volatilization from Water:
Henry LC: 2.83E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.917E+006 hours (1.632E+005 days)
Half-Life from Model Lake : 4.273E+007 hours (1.78E+006 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 0.0907 3.2 1000
Water 20.4 1.44e+003 1000
Soil 79.4 2.88e+003 1000
Sediment 0.156 1.3e+004 0
Persistence Time: 1.43e+003 hr