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CAS Number: 50-28-2
SMILES : CC34CCC1C(CCc2cc(O)ccc12)C3CCC4O
CHEM : Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-
MOL FOR: C18 H24 O2
MOL WT : 272.39
------------------------------ 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) = 3.94
Log Kow (Exper. database match) = 4.01
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.99E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.65E-007 (Modified Grain method)
MP (exp database): 221.5 deg C
Subcooled liquid VP: 2.51E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.35E-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): 81.97
log Kow used: 4.01 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.6 mg/L (27 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 3.9 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50.075 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.64E-011 atm-m3/mole (3.69E-006 Pa-m3/mole)
Group Method: 1.41E-012 atm-m3/mole (1.43E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.701E-012 atm-m3/mole (8.816E-007 Pa-m3/mole)
VP: 1.99E-009 mm Hg (source: MPBPVP)
WS: 82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (exp database)
Log Kaw used: -8.827 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.837
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8178
Biowin2 (Non-Linear Model) : 0.6452
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4518 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3334 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2903
Biowin6 (MITI Non-Linear Model): 0.1058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3354
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): 3.35E-005 Pa (2.51E-007 mm Hg)
Log Koa (Koawin est ): 12.837
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0896
Octanol/air (Koa) model: 1.69
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.764
Mackay model : 0.878
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.7292 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.046 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.821 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.535E+004 L/kg (MCI method)
Log Koc: 4.186 (MCI method)
Koc : 791.7 L/kg (Kow method)
Log Koc: 2.899 (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 = 2.313 (BCF = 205.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0786 days (HL = 0.08345 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.545 (BCF = 35.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.545 (BAF = 35.05)
log Kow used: 4.01 (expkow database)
Volatilization from Water:
Henry LC: 1.41E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.853E+008 hours (2.855E+007 days)
Half-Life from Model Lake : 7.476E+009 hours (3.115E+008 days)
Removal In Wastewater Treatment:
Total removal: 30.52 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.20 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 0.000246 2.09 1000
Water 9.82 900 1000
Soil 81.5 1.8e+003 1000
Sediment 8.71 8.1e+003 0
Persistence Time: 2.01e+003 hr