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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