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CAS Number: 57-83-0
SMILES : O=C(C(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2)C4)(C3)C)C4)C
CHEM : Progesterone
MOL FOR: C21 H30 O2
MOL WT : 314.47
------------------------------ 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) = 3.67
Log Kow (Exper. database match) = 3.87
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.69E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000359 (Modified Grain method)
MP (exp database): 121 deg C
Subcooled liquid VP: 2.42E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00322 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.003
log Kow used: 3.87 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.81 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4536 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.49E-008 atm-m3/mole (6.58E-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: 2.225E-007 atm-m3/mole (2.254E-002 Pa-m3/mole)
VP: 2.69E-006 mm Hg (source: MPBPVP)
WS: 5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (exp database)
Log Kaw used: -5.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2436
Biowin2 (Non-Linear Model) : 0.0030
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0350 (months )
Biowin4 (Primary Survey Model) : 3.0427 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3623
Biowin6 (MITI Non-Linear Model): 0.0674
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7307
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): 0.00323 Pa (2.42E-005 mm Hg)
Log Koa (Koawin est ): 9.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00093
Octanol/air (Koa) model: 0.000685
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0325
Mackay model : 0.0692
Octanol/air (Koa) model: 0.052
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.0878 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.233 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):
0.0509 (Junge-Pankow, Mackay avg)
0.052 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.007E+004 L/kg (MCI method)
Log Koc: 4.003 (MCI method)
Koc : 2864 L/kg (Kow method)
Log Koc: 3.457 (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 = 2.220 (BCF = 166.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4063 days (HL = 2.549 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.654 (BCF = 450.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.655 (BAF = 451.5)
log Kow used: 3.87 (expkow database)
Volatilization from Water:
Henry LC: 6.49E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.6E+004 hours (666.6 days)
Half-Life from Model Lake : 1.747E+005 hours (7279 days)
Removal In Wastewater Treatment:
Total removal: 24.50 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.22 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 0.0487 2.24 1000
Water 11.6 1.44e+003 1000
Soil 79.5 2.88e+003 1000
Sediment 8.85 1.3e+004 0
Persistence Time: 1.9e+003 hr