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CAS Number: 480-18-2

SMILES : Oc1cc(O)c2C(=O)C(O)C(c3cc(O)c(O)cc3)Oc2c1

CHEM : 3,5,7,3',4'-Pentahydroxyflavanone

MOL FOR: C15 H12 O7

MOL WT : 304.26

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.59

Log Kow (Exper. database match) = 0.95

Exper. Ref: PERRISSOUD,D & TESTA,B (1986)

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

Boiling Pt (deg C): 531.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 227.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.79E-011 (Modified Grain method)

Subcooled liquid VP: 1.99E-011 mm Hg (25 deg C, Mod-Grain method)

: 2.66E-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): 2.203e+004

log Kow used: 0.95 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0497e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

a-,b-Ketone alcohol

Phenols, Poly

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

Bond Method : 4.76E-022 atm-m3/mole (4.82E-017 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: 2.435E-018 atm-m3/mole (2.467E-013 Pa-m3/mole)

VP: 1.34E-013 mm Hg (source: MPBPVP)

WS: 2.2E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.95 (exp database)

Log Kaw used: -19.711 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.661

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3634

Biowin2 (Non-Linear Model) : 0.9947

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8317 (weeks )

Biowin4 (Primary Survey Model) : 3.7519 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5818

Biowin6 (MITI Non-Linear Model): 0.3988

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6732

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.65E-009 Pa (1.99E-011 mm Hg)

Log Koa (Koawin est ): 20.661

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

Mackay model : 1.13E+003

Octanol/air (Koa) model: 1.12E+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 = 253.1164 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.507 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 315.1 L/kg (MCI method)

Log Koc: 2.498 (MCI method)

Koc : 90.79 L/kg (Kow method)

Log Koc: 1.958 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.7036 days (HL = 0.0001979 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.023 (BCF = 1.054)

Log BAF Arnot-Gobas method (upper trophic) = 0.023 (BAF = 1.054)

log Kow used: 0.95 (expkow database)

Volatilization from Water:

Henry LC: 4.76E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.146E+018 hours (8.94E+016 days)

Half-Life from Model Lake : 2.341E+019 hours (9.752E+017 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 5.64e-010 1.01 1000

Water 17.1 360 1000

Soil 82.6 720 1000

Sediment 0.232 3.24e+003 0

Persistence Time: 771 hr

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