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CAS Number: 480-20-6

SMILES : c1cc(ccc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O

CHEM : (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

MOL FOR: C15 H12 O6

MOL WT : 288.26

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

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 v1.67 estimate) = 1.07

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

Boiling Pt (deg C): 496.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 211.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.46E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 3.28E-010 (Modified Grain method)

Subcooled liquid VP: 2.34E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.12E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.136e+004

log Kow used: 1.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5911e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

a-,b-Ketone alcohol

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

Bond Method : 4.57E-018 atm-m3/mole (4.63E-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: 4.368E-017 atm-m3/mole (4.426E-012 Pa-m3/mole)

VP: 2.46E-012 mm Hg (source: MPBPVP)

WS: 2.14E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.07 (KowWin est)

Log Kaw used: -15.729 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.799

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2552

Biowin2 (Non-Linear Model) : 0.9896

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8107 (weeks )

Biowin4 (Primary Survey Model) : 3.7353 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5734

Biowin6 (MITI Non-Linear Model): 0.4215

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4971

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): 3.12E-008 Pa (2.34E-010 mm Hg)

Log Koa (Koawin est ): 16.799

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

Mackay model : 96.2

Octanol/air (Koa) model: 1.55E+004

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 = 252.9764 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 : 240.4 L/kg (MCI method)

Log Koc: 2.381 (MCI method)

Koc : 72.04 L/kg (Kow method)

Log Koc: 1.858 (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 = -0.209 (BCF = 0.6178 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8852 days (HL = 0.001302 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.059 (BCF = 1.145)

Log BAF Arnot-Gobas method (upper trophic) = 0.059 (BAF = 1.145)

log Kow used: 1.07 (estimated)

Volatilization from Water:

Henry LC: 4.57E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.175E+014 hours (9.063E+012 days)

Half-Life from Model Lake : 2.373E+015 hours (9.887E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 4.3e-007 1.01 1000

Water 17.5 360 1000

Soil 82.3 720 1000

Sediment 0.192 3.24e+003 0

Persistence Time: 767 hr

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