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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

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