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CAS Number: 167319-12-2

SMILES : COc1cc(c2c(c1)OC(=CC2(=O))c3c(cc(cc3)O)O)O

CHEM :

MOL FOR: C16 H12 O6

MOL WT : 300.27

------------------------------ 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) = 2.93

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

Boiling Pt (deg C): 488.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 207.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.54E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.05E-009 (Modified Grain method)

Subcooled liquid VP: 1.3E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.74E-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): 147.7

log Kow used: 2.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 215.42 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 3.03E-018 atm-m3/mole (3.07E-013 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: 4.119E-014 atm-m3/mole (4.174E-009 Pa-m3/mole)

VP: 1.54E-011 mm Hg (source: MPBPVP)

WS: 148 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.93 (KowWin est)

Log Kaw used: -15.907 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.837

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2227

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5660 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6656 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5674

Biowin6 (MITI Non-Linear Model): 0.3659

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4121

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): 1.73E-007 Pa (1.3E-009 mm Hg)

Log Koa (Koawin est ): 18.837

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

Mackay model : 17.3

Octanol/air (Koa) model: 1.69E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 231.6646 E-12 cm3/molecule-sec

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

Half-Life = 0.554 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):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1956 L/kg (MCI method)

Log Koc: 3.291 (MCI method)

Koc : 2258 L/kg (Kow method)

Log Koc: 3.354 (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 = 1.012 (BCF = 10.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8271 days (HL = 0.01489 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.249)

Log BAF Arnot-Gobas method (upper trophic) = 0.796 (BAF = 6.249)

log Kow used: 2.93 (estimated)

Volatilization from Water:

Henry LC: 3.03E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.348E+014 hours (1.395E+013 days)

Half-Life from Model Lake : 3.653E+015 hours (1.522E+014 days)

Removal In Wastewater Treatment:

Total removal: 5.14 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.02 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 2.07e-008 0.779 1000

Water 11.4 900 1000

Soil 87.4 1.8e+003 1000

Sediment 1.26 8.1e+003 0

Persistence Time: 1.86e+003 hr

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