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CAS Number: 52591-12-5

SMILES : c1cc(ccc1C2C(=O)C(=C(C2(=O))O)c3ccc(cc3)O)O

CHEM :

MOL FOR: C17 H12 O5

MOL WT : 296.28

------------------------------ 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) = 3.80

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

Boiling Pt (deg C): 519.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 221.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.74E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 4.99E-011 (Modified Grain method)

Subcooled liquid VP: 4.74E-011 mm Hg (25 deg C, Mod-Grain method)

: 6.33E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 28.13

log Kow used: 3.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.653 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

Phenols, Poly

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

Bond Method : 1.78E-019 atm-m3/mole (1.80E-014 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: 5.183E-015 atm-m3/mole (5.252E-010 Pa-m3/mole)

VP: 3.74E-013 mm Hg (source: MPBPVP)

WS: 28.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.80 (KowWin est)

Log Kaw used: -17.138 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.938

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0652

Biowin2 (Non-Linear Model) : 0.8034

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6973 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5161 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4118

Biowin6 (MITI Non-Linear Model): 0.2394

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4983

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): 6.32E-009 Pa (4.74E-011 mm Hg)

Log Koa (Koawin est ): 20.938

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

Mackay model : 475

Octanol/air (Koa) model: 2.13E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 161.6564 E-12 cm3/molecule-sec

Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.794 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 198.2 L/kg (MCI method)

Log Koc: 2.297 (MCI method)

Koc : 2190 L/kg (Kow method)

Log Koc: 3.340 (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 = 2.171 (BCF = 148.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5067 days (HL = 0.03114 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.138 (BCF = 13.74)

Log BAF Arnot-Gobas method (upper trophic) = 1.138 (BAF = 13.74)

log Kow used: 3.80 (estimated)

Volatilization from Water:

Henry LC: 1.78E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.662E+015 hours (2.359E+014 days)

Half-Life from Model Lake : 6.176E+016 hours (2.573E+015 days)

Removal In Wastewater Treatment:

Total removal: 21.84 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 21.58 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 3.88e-008 1.42 1000

Water 14.5 900 1000

Soil 85.3 1.8e+003 1000

Sediment 0.169 8.1e+003 0

Persistence Time: 1.71e+003 hr

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