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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