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CAS Number: 131-53-3

SMILES : O=C(c(c(O)ccc1)c1)c(c(O)cc(OC)c2)c2

CHEM : Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-

MOL FOR: C14 H12 O4

MOL WT : 244.25

------------------------------ 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) = 3.82

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

Boiling Pt (deg C): 398.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 162.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.94E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.59E-005 (Modified Grain method)

MP (exp database): 68 deg C

Subcooled liquid VP: 4.93E-007 mm Hg (25 deg C, Mod-Grain method)

: 6.57E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 52.73

log Kow used: 3.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14194 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.97E-009 atm-m3/mole (2.00E-004 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: 1.182E-009 atm-m3/mole (1.198E-004 Pa-m3/mole)

VP: 1.94E-007 mm Hg (source: MPBPVP)

WS: 52.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.82 (KowWin est)

Log Kaw used: -7.094 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.914

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0016

Biowin2 (Non-Linear Model) : 0.9590

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6916 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6296 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4849

Biowin6 (MITI Non-Linear Model): 0.3700

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0361

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): 6.57E-005 Pa (4.93E-007 mm Hg)

Log Koa (Koawin est ): 10.914

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

Mackay model : 0.0456

Octanol/air (Koa) model: 0.0201

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.622

Mackay model : 0.785

Octanol/air (Koa) model: 0.617

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.1096 E-12 cm3/molecule-sec

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

Half-Life = 0.638 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.704 (Junge-Pankow, Mackay avg)

0.617 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1251 L/kg (MCI method)

Log Koc: 3.097 (MCI method)

Koc : 4200 L/kg (Kow method)

Log Koc: 3.623 (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 = 1.603 (BCF = 40.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9295 days (HL = 0.1176 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.673 (BCF = 47.12)

Log BAF Arnot-Gobas method (upper trophic) = 1.673 (BAF = 47.12)

log Kow used: 3.82 (estimated)

Volatilization from Water:

Henry LC: 1.97E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.645E+005 hours (1.935E+004 days)

Half-Life from Model Lake : 5.067E+006 hours (2.111E+005 days)

Removal In Wastewater Treatment:

Total removal: 22.57 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 22.31 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 0.0134 1.28 1000

Water 13.2 900 1000

Soil 85.9 1.8e+003 1000

Sediment 0.919 8.1e+003 0

Persistence Time: 1.57e+003 hr

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