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CAS Number: 50-24-8
SMILES : C1C2=CC(=O)C=CC2(C)C3C(O)CC4(C)C(O)(C(=O)CO)CCC4C3C1
CHEM : Prednisolone
MOL FOR: C21 H28 O5
MOL WT : 360.45
------------------------------ 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) = 1.40
Log Kow (Exper. database match) = 1.62
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 505.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.85E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 9.13E-012 (Modified Grain method)
MP (exp database): 235 dec deg C
Subcooled liquid VP: 1.26E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.68E-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): 221.4
log Kow used: 1.62 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 223 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 286.1 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 : 2.71E-008 atm-m3/mole (2.74E-003 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: 1.467E-016 atm-m3/mole (1.487E-011 Pa-m3/mole)
VP: 6.85E-014 mm Hg (source: MPBPVP)
WS: 221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (exp database)
Log Kaw used: -5.955 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.575
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3553
Biowin2 (Non-Linear Model) : 0.0026
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0412 (months )
Biowin4 (Primary Survey Model) : 3.0818 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6176
Biowin6 (MITI Non-Linear Model): 0.1432
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4809
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): 1.68E-009 Pa (1.26E-011 mm Hg)
Log Koa (Koawin est ): 7.575
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E+003
Octanol/air (Koa) model: 9.23E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000738
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.4512 E-12 cm3/molecule-sec
Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.772 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)
0.000738 (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 : 24.52 L/kg (Kow method)
Log Koc: 1.389 (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 = 0.736 (BCF = 5.443 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1366 days (HL = 0.07301 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.591 (BCF = 3.895)
Log BAF Arnot-Gobas method (upper trophic) = 0.591 (BAF = 3.895)
log Kow used: 1.62 (expkow database)
Volatilization from Water:
Henry LC: 2.71E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.102E+004 hours (1709 days)
Half-Life from Model Lake : 4.476E+005 hours (1.865E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.09 3.03 1000
Water 20.6 1.44e+003 1000
Soil 79.1 2.88e+003 1000
Sediment 0.158 1.3e+004 0
Persistence Time: 1.41e+003 hr