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CAS Number: 56-47-3
SMILES : C1C(=O)C=C2CCC3C4CCC(C(=O)COC(=O)C)C4(C)CCC3C2(C)C1
CHEM : Deoxycorticosterone acetate
MOL FOR: C23 H32 O4
MOL WT : 372.51
------------------------------ 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) = 3.71
Log Kow (Exper. database match) = 3.08
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.82E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.77E-006 (Modified Grain method)
MP (exp database): 157 deg C
Subcooled liquid VP: 6.33E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.44E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.59
log Kow used: 3.08 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.73 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & VALVANI,SC (1980)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.6527 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-009 atm-m3/mole (1.11E-004 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: 1.305E-009 atm-m3/mole (1.322E-004 Pa-m3/mole)
VP: 2.82E-008 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (exp database)
Log Kaw used: -7.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.431
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3902
Biowin2 (Non-Linear Model) : 0.0722
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0470 (months )
Biowin4 (Primary Survey Model) : 3.1879 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5828
Biowin6 (MITI Non-Linear Model): 0.1936
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5329
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): 8.44E-005 Pa (6.33E-007 mm Hg)
Log Koa (Koawin est ): 10.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0355
Octanol/air (Koa) model: 0.00662
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.562
Mackay model : 0.74
Octanol/air (Koa) model: 0.346
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.1487 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.221 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):
0.651 (Junge-Pankow, Mackay avg)
0.346 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4935 L/kg (MCI method)
Log Koc: 3.693 (MCI method)
Koc : 900.2 L/kg (Kow method)
Log Koc: 2.954 (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 = 1.699 (BCF = 50.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7216 days (HL = 0.1898 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.683 (BCF = 48.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.683 (BAF = 48.19)
log Kow used: 3.08 (expkow database)
Volatilization from Water:
Henry LC: 1.09E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.037E+006 hours (4.32E+004 days)
Half-Life from Model Lake : 1.131E+007 hours (4.712E+005 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 0.0079 2.22 1000
Water 9.01 1.44e+003 1000
Soil 87.7 2.88e+003 1000
Sediment 3.29 1.3e+004 0
Persistence Time: 2.68e+003 hr