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CAS Number: 480-16-0
SMILES : Oc1cc(O)c2C(=O)C(O)=C(c3ccc(O)cc3O)Oc2c1
CHEM : 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-
MOL FOR: C15 H10 O7
MOL WT : 302.24
------------------------------ 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) = 1.48
Log Kow (Exper. database match) = 1.54
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.09E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.45E-013 (Modified Grain method)
MP (exp database): 303.5 deg C
Subcooled liquid VP: 5.32E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.09E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2192
log Kow used: 1.54 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 250 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 288.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.60E-021 atm-m3/mole (6.68E-016 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: 7.420E-019 atm-m3/mole (7.519E-014 Pa-m3/mole)
VP: 4.09E-015 mm Hg (source: MPBPVP)
WS: 2.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (exp database)
Log Kaw used: -18.569 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.109
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3644
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8361 (weeks )
Biowin4 (Primary Survey Model) : 3.7548 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5851
Biowin6 (MITI Non-Linear Model): 0.3811
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6007
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): 7.09E-010 Pa (5.32E-012 mm Hg)
Log Koa (Koawin est ): 20.109
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E+003
Octanol/air (Koa) model: 3.16E+007
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 = 239.2000 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.537 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):
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 : 192.5 L/kg (Kow method)
Log Koc: 2.284 (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 = 0.098 (BCF = 1.253 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0668 days (HL = 0.0008574 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.184 (BCF = 1.526)
Log BAF Arnot-Gobas method (upper trophic) = 0.184 (BAF = 1.526)
log Kow used: 1.54 (expkow database)
Volatilization from Water:
Henry LC: 6.6E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.542E+017 hours (6.426E+015 days)
Half-Life from Model Lake : 1.682E+018 hours (7.01E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 2.1e-007 0.761 1000
Water 17.1 360 1000
Soil 82.6 720 1000
Sediment 0.232 3.24e+003 0
Persistence Time: 771 hr