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CAS Number: 77-09-8
SMILES : O=C(OC(c1cccc2)(c(ccc(O)c3)c3)c(ccc(O)c4)c4)c12
CHEM : 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-
MOL FOR: C20 H14 O4
MOL WT : 318.33
------------------------------ 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) = 3.06
Log Kow (Exper. database match) = 2.41
Exper. Ref: HANSCH,C ET AL. (1995); pH 7.4
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 512.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.28E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.37E-011 (Modified Grain method)
MP (exp database): 262.5 deg C
Subcooled liquid VP: 2.5E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.33E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 318.6
log Kow used: 2.41 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 400 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.941 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.98E-016 atm-m3/mole (9.10E-011 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: 8.256E-016 atm-m3/mole (8.366E-011 Pa-m3/mole)
VP: 6.28E-013 mm Hg (source: MPBPVP)
WS: 319 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (exp database)
Log Kaw used: -13.435 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.845
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8179
Biowin2 (Non-Linear Model) : 0.9347
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5365 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4035
Biowin6 (MITI Non-Linear Model): 0.1977
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3100
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): 3.33E-008 Pa (2.5E-010 mm Hg)
Log Koa (Koawin est ): 15.845
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 90
Octanol/air (Koa) model: 1.72E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1591 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.45E+005 L/kg (MCI method)
Log Koc: 5.161 (MCI method)
Koc : 335.9 L/kg (Kow method)
Log Koc: 2.526 (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 = 1.257 (BCF = 18.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2062 days (HL = 0.0622 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.086 (BCF = 12.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.086 (BAF = 12.18)
log Kow used: 2.41 (expkow database)
Volatilization from Water:
Henry LC: 8.98E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.163E+012 hours (4.847E+010 days)
Half-Life from Model Lake : 1.269E+013 hours (5.288E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 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 7.59e-005 3.05 1000
Water 5.16 900 1000
Soil 58.2 1.8e+003 1000
Sediment 36.6 8.1e+003 0
Persistence Time: 2.82e+003 hr