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CAS Number: 479-13-0
SMILES : Oc1ccc2c3C(=O)Oc4cc(O)ccc4c3oc2c1
CHEM : Coumestrol
MOL FOR: C15 H8 O5
MOL WT : 268.23
------------------------------ 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) = 1.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.71E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03E-011 (Modified Grain method)
MP (exp database): 385 dec deg C
Subcooled liquid VP: 1.15E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.53E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 250.5
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1081.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.72E-015 atm-m3/mole (4.78E-010 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: 1.086E-016 atm-m3/mole (1.101E-011 Pa-m3/mole)
VP: 7.71E-014 mm Hg (source: MPBPVP)
WS: 251 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (KowWin est)
Log Kaw used: -12.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.285
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0256
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8594 (weeks )
Biowin4 (Primary Survey Model) : 3.7691 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4357
Biowin6 (MITI Non-Linear Model): 0.2547
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5968
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): 1.53E-007 Pa (1.15E-009 mm Hg)
Log Koa (Koawin est ): 14.285
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 19.6
Octanol/air (Koa) model: 47.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.1916 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.134 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.35E+004 L/kg (MCI method)
Log Koc: 4.130 (MCI method)
Koc : 115.2 L/kg (Kow method)
Log Koc: 2.062 (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 = 0.705 (BCF = 5.064 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.8749 days (HL = 0.0001334 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.194 (BCF = 1.564)
Log BAF Arnot-Gobas method (upper trophic) = 0.194 (BAF = 1.564)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 4.72E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.032E+011 hours (8.465E+009 days)
Half-Life from Model Lake : 2.216E+012 hours (9.234E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 0.0131 2.27 1000
Water 15.2 360 1000
Soil 78.8 720 1000
Sediment 6.04 3.24e+003 0
Persistence Time: 795 hr