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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

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