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CAS Number: 378-44-9
SMILES : C1=CC(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C12C
CHEM : Betamethasone
MOL FOR: C22 H29 F1 O5
MOL WT : 392.47
------------------------------ 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) = 1.72
Log Kow (Exper. database match) = 1.83
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 1.94
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 508.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.81E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 7.75E-012 (Modified Grain method)
MP (exp database): 232 deg C
Subcooled liquid VP: 9.82E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.31E-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): 75.14
log Kow used: 1.94 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 89 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol (Exper. database match) = 66.5 mg/L (25 deg C)
Exper. Ref: EPA
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.572 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 : 7.15E-008 atm-m3/mole (7.25E-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: 3.993E-016 atm-m3/mole (4.046E-011 Pa-m3/mole)
VP: 5.81E-014 mm Hg (source: MPBPVP)
WS: 75.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (exp database)
Log Kaw used: -5.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.474
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1561
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7584 (months )
Biowin4 (Primary Survey Model) : 2.8822 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5880
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7746
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): 1.31E-009 Pa (9.82E-012 mm Hg)
Log Koa (Koawin est ): 7.474
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E+003
Octanol/air (Koa) model: 7.31E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000585
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.5010 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.847 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)
0.000585 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 290.8 L/kg (MCI method)
Log Koc: 2.464 (MCI method)
Koc : 36.85 L/kg (Kow method)
Log Koc: 1.566 (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 = 0.947 (BCF = 8.851 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9941 days (HL = 0.1014 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.861 (BCF = 7.267)
Log BAF Arnot-Gobas method (upper trophic) = 0.861 (BAF = 7.267)
log Kow used: 1.94 (expkow database)
Volatilization from Water:
Henry LC: 7.15E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.622E+004 hours (676 days)
Half-Life from Model Lake : 1.772E+005 hours (7382 days)
Removal In Wastewater Treatment:
Total removal: 2.20 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 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 0.0821 3.14 1000
Water 16.3 1.44e+003 1000
Soil 83.3 2.88e+003 1000
Sediment 0.289 1.3e+004 0
Persistence Time: 1.58e+003 hr