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CAS Number: 1150-90-9
SMILES : Oc1cc2CCC3C4CC=CC4(C)CCC3c2cc1
CHEM : ESTRA-1,3,5(10),16-TETRAEN-3-OL
MOL FOR: C18 H22 O1
MOL WT : 254.38
------------------------------ 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) = 5.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000211 (Modified Grain method)
Subcooled liquid VP: 1.87E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00249 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.706
log Kow used: 5.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.65685 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.75E-007 atm-m3/mole (8.87E-002 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: 1.954E-007 atm-m3/mole (1.980E-002 Pa-m3/mole)
VP: 1.58E-006 mm Hg (source: MPBPVP)
WS: 2.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.27 (KowWin est)
Log Kaw used: -4.446 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6677
Biowin2 (Non-Linear Model) : 0.4344
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3316 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2299 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1630
Biowin6 (MITI Non-Linear Model): 0.0649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5346
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): 0.00249 Pa (1.87E-005 mm Hg)
Log Koa (Koawin est ): 9.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0012
Octanol/air (Koa) model: 0.00128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0416
Mackay model : 0.0878
Octanol/air (Koa) model: 0.0927
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 171.3412 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.749 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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0647 (Junge-Pankow, Mackay avg)
0.0927 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.927E+005 L/kg (MCI method)
Log Koc: 5.285 (MCI method)
Koc : 1.016E+004 L/kg (Kow method)
Log Koc: 4.007 (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 = 3.142 (BCF = 1386 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4959 days (HL = 0.3192 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.117 (BCF = 130.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.117 (BAF = 130.9)
log Kow used: 5.27 (estimated)
Volatilization from Water:
Henry LC: 8.75E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1069 hours (44.53 days)
Half-Life from Model Lake : 1.179E+004 hours (491.4 days)
Removal In Wastewater Treatment:
Total removal: 84.60 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.87 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0316 1.41 1000
Water 5.9 900 1000
Soil 41.8 1.8e+003 1000
Sediment 52.3 8.1e+003 0
Persistence Time: 2.09e+003 hr