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CAS Number: 51419-48-8

SMILES : COc1c(ccc(c1)C2C(Oc3c(O2)ccc(c3)C4=CC(=O)c5c(cc(cc5O4)O)O)CO)O

CHEM : 5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-

dihydro-1,4-benzodioxin-6-yl]chromen-4-one

MOL FOR: C25 H20 O9

MOL WT : 464.43

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.31

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

Boiling Pt (deg C): 679.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 296.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.05E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 5.39E-017 (Modified Grain method)

Subcooled liquid VP: 4.29E-016 mm Hg (25 deg C, Mod-Grain method)

: 5.71E-014 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 22.32

log Kow used: 3.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.783 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 1.83E-026 atm-m3/mole (1.86E-021 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: 1.109E-020 atm-m3/mole (1.124E-015 Pa-m3/mole)

VP: 4.05E-019 mm Hg (source: MPBPVP)

WS: 22.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (KowWin est)

Log Kaw used: -24.126 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 27.436

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5671

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2470 (months )

Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7074

Biowin6 (MITI Non-Linear Model): 0.3281

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7132

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): 5.72E-014 Pa (4.29E-016 mm Hg)

Log Koa (Koawin est ): 27.436

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

Mackay model : 5.24E+007

Octanol/air (Koa) model: 6.7E+014

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 = 268.2849 E-12 cm3/molecule-sec

Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.705 Min

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):

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 : 1.095E+005 L/kg (MCI method)

Log Koc: 5.039 (MCI method)

Koc : 1421 L/kg (Kow method)

Log Koc: 3.152 (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 v3.00):

Log BCF from regression-based method = 1.008 (BCF = 10.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8887 days (HL = 0.01292 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.4)

Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.4)

log Kow used: 3.31 (estimated)

Volatilization from Water:

Henry LC: 1.83E-026 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.895E+022 hours (2.873E+021 days)

Half-Life from Model Lake : 7.522E+023 hours (3.134E+022 days)

Removal In Wastewater Treatment:

Total removal: 9.38 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.23 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 2.75e-010 0.701 1000

Water 4.33 1.44e+003 1000

Soil 63.1 2.88e+003 1000

Sediment 32.6 1.3e+004 0

Persistence Time: 4.17e+003 hr

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