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CAS Number: 68570-34-3

SMILES : c1cc2cc(cc(c2c3c1ccc(c3O)O)O)O

CHEM :

MOL FOR: C14 H10 O4

MOL WT : 242.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.42

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

Boiling Pt (deg C): 467.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 197.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.79E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.04E-008 (Modified Grain method)

Subcooled liquid VP: 5.11E-009 mm Hg (25 deg C, Mod-Grain method)

: 6.81E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 65.54

log Kow used: 2.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 83.628 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 6.02E-021 atm-m3/mole (6.10E-016 Pa-m3/mole)

Group Method: 5.87E-021 atm-m3/mole (5.95E-016 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.788E-013 atm-m3/mole (3.839E-008 Pa-m3/mole)

VP: 7.79E-011 mm Hg (source: MPBPVP)

WS: 65.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.42 (KowWin est)

Log Kaw used: -18.609 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.029

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0955

Biowin2 (Non-Linear Model) : 0.9610

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8894 (weeks )

Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2977

Biowin6 (MITI Non-Linear Model): 0.1427

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5864

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): 6.81E-007 Pa (5.11E-009 mm Hg)

Log Koa (Koawin est ): 21.029

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

Mackay model : 4.4

Octanol/air (Koa) model: 2.62E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.994

Mackay model : 0.997

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):

0.995 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.827E+004 L/kg (MCI method)

Log Koc: 4.684 (MCI method)

Koc : 853.2 L/kg (Kow method)

Log Koc: 2.931 (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 = 1.927 (BCF = 84.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.4394 days (HL = 0.0003636 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.544 (BCF = 3.502)

Log BAF Arnot-Gobas method (upper trophic) = 0.544 (BAF = 3.502)

log Kow used: 2.42 (estimated)

Volatilization from Water:

Henry LC: 5.87E-021 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.552E+017 hours (6.468E+015 days)

Half-Life from Model Lake : 1.693E+018 hours (7.056E+016 days)

Removal In Wastewater Treatment:

Total removal: 2.89 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.79 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 1.98e-011 1.28 1000

Water 12.3 360 1000

Soil 71.3 720 1000

Sediment 16.4 3.24e+003 0

Persistence Time: 923 hr

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