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CAS Number: 131-55-5
SMILES : O=C(c(c(O)cc(O)c1)c1)c(c(O)cc(O)c2)c2
CHEM : Methanone, bis(2,4-dihydroxyphenyl)-
MOL FOR: C13 H10 O5
MOL WT : 246.22
------------------------------ 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) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.59E-008 (Modified Grain method)
MP (exp database): 200-203 deg C
Subcooled liquid VP: 2.41E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.22E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 398.5
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11880 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-016 atm-m3/mole (3.66E-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: 2.797E-013 atm-m3/mole (2.834E-008 Pa-m3/mole)
VP: 3.44E-010 mm Hg (source: MPBPVP)
WS: 399 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -13.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1004
Biowin2 (Non-Linear Model) : 0.9367
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8581 (weeks )
Biowin4 (Primary Survey Model) : 3.6290 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4036
Biowin6 (MITI Non-Linear Model): 0.2546
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1945
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): 3.21E-006 Pa (2.41E-008 mm Hg)
Log Koa (Koawin est ): 16.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.934
Octanol/air (Koa) model: 1E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.971
Mackay model : 0.987
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.979 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3222 L/kg (MCI method)
Log Koc: 3.508 (MCI method)
Koc : 2117 L/kg (Kow method)
Log Koc: 3.326 (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 = 0.916 (BCF = 8.248 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6422 days (HL = 0.002279 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.614 (BCF = 4.116)
Log BAF Arnot-Gobas method (upper trophic) = 0.614 (BAF = 4.116)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 3.61E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.545E+012 hours (1.06E+011 days)
Half-Life from Model Lake : 2.776E+013 hours (1.157E+012 days)
Removal In Wastewater Treatment:
Total removal: 4.20 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.09 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 4.16e-007 1.28 1000
Water 15.8 360 1000
Soil 82.6 720 1000
Sediment 1.6 3.24e+003 0
Persistence Time: 794 hr