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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

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