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CAS Number: 65242-64-0

SMILES : C1Oc2c(O1)c(c(cc2)C3=COc4c(C3(=O))ccc(c4)O)O

CHEM :

MOL FOR: C16 H10 O6

MOL WT : 298.25

------------------------------ 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) = 2.61

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

Boiling Pt (deg C): 475.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 201.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.03E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 5.37E-009 (Modified Grain method)

Subcooled liquid VP: 2.93E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.91E-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): 282.3

log Kow used: 2.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.318 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Benzodioxoles

Phenols, Poly

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

Bond Method : 4.54E-019 atm-m3/mole (4.60E-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: 5.602E-014 atm-m3/mole (5.676E-009 Pa-m3/mole)

VP: 4.03E-011 mm Hg (source: MPBPVP)

WS: 282 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.61 (KowWin est)

Log Kaw used: -16.731 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.341

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2397

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4560 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7059 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7237

Biowin6 (MITI Non-Linear Model): 0.6363

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4690

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): 3.91E-007 Pa (2.93E-009 mm Hg)

Log Koa (Koawin est ): 19.341

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

Mackay model : 7.68

Octanol/air (Koa) model: 5.38E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.996

Mackay model : 0.998

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 232.8828 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.551 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.997 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2952 L/kg (MCI method)

Log Koc: 3.470 (MCI method)

Koc : 1023 L/kg (Kow method)

Log Koc: 3.010 (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 = 0.804 (BCF = 6.364 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1670 days (HL = 0.06808 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.207 (BCF = 16.1)

Log BAF Arnot-Gobas method (upper trophic) = 1.207 (BAF = 16.1)

log Kow used: 2.61 (estimated)

Volatilization from Water:

Henry LC: 4.54E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.227E+015 hours (9.28E+013 days)

Half-Life from Model Lake : 2.43E+016 hours (1.012E+015 days)

Removal In Wastewater Treatment:

Total removal: 3.45 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.34 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 1.33e-009 0.776 1000

Water 11.1 900 1000

Soil 87 1.8e+003 1000

Sediment 1.88 8.1e+003 0

Persistence Time: 1.87e+003 hr

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