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CAS Number: 131-56-6

SMILES : O=C(c(cccc1)c1)c(c(O)cc(O)c2)c2

CHEM : Methanone, (2,4-dihydroxyphenyl)phenyl-

MOL FOR: C13 H10 O3

MOL WT : 214.22

------------------------------ 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) = 2.96

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 374.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.88E-005 (Modified Grain method)

MP (exp database): 144 deg C

Subcooled liquid VP: 2.27E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000302 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 413.4

log Kow used: 2.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 26456 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.65E-011 atm-m3/mole (2.68E-006 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: 9.614E-011 atm-m3/mole (9.741E-006 Pa-m3/mole)

VP: 1.41E-007 mm Hg (source: MPBPVP)

WS: 413 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.96 (KowWin est)

Log Kaw used: -8.965 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.925

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0121

Biowin2 (Non-Linear Model) : 0.9581

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8381 (weeks )

Biowin4 (Primary Survey Model) : 3.6007 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3868

Biowin6 (MITI Non-Linear Model): 0.2917

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0604

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): 0.000303 Pa (2.27E-006 mm Hg)

Log Koa (Koawin est ): 11.925

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00991

Octanol/air (Koa) model: 0.207

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.264

Mackay model : 0.442

Octanol/air (Koa) model: 0.943

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.641 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.353 (Junge-Pankow, Mackay avg)

0.943 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1914 L/kg (MCI method)

Log Koc: 3.282 (MCI method)

Koc : 1235 L/kg (Kow method)

Log Koc: 3.092 (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 = 1.037 (BCF = 10.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6287 days (HL = 0.02351 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.964 (BCF = 9.2)

Log BAF Arnot-Gobas method (upper trophic) = 0.964 (BAF = 9.2)

log Kow used: 2.96 (estimated)

Volatilization from Water:

Henry LC: 2.65E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.234E+007 hours (1.347E+006 days)

Half-Life from Model Lake : 3.528E+008 hours (1.47E+007 days)

Removal In Wastewater Treatment:

Total removal: 5.36 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.24 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 0.00066 1.28 1000

Water 16 360 1000

Soil 83 720 1000

Sediment 1.01 3.24e+003 0

Persistence Time: 785 hr

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