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CAS Number: 490-46-0
SMILES : c1cc(O)c(O)cc1C2Oc3cc(O)cc(O)c3CC2O
CHEM : 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2
R-cis)-
MOL FOR: C15 H14 O6
MOL WT : 290.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.18
Log Kow (Exper. database match) = 0.51
Exper. Ref: PERRISSOUD,D & TESTA,B (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 498.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.55E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27E-010 (Modified Grain method)
MP (exp database): 240 dec deg C
Subcooled liquid VP: 2.02E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.69E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.311e+004
log Kow used: 0.51 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4671.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.12E-026 atm-m3/mole (7.22E-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: 5.780E-018 atm-m3/mole (5.856E-013 Pa-m3/mole)
VP: 9.55E-013 mm Hg (source: MPBPVP)
WS: 6.31E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.51 (exp database)
Log Kaw used: -23.536 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.046
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4179
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8102 (weeks )
Biowin4 (Primary Survey Model) : 3.7257 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4499
Biowin6 (MITI Non-Linear Model): 0.2760
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9434
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): 2.69E-008 Pa (2.02E-010 mm Hg)
Log Koa (Koawin est ): 24.046
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 111
Octanol/air (Koa) model: 2.73E+011
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 = 226.6772 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.566 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 : 2538 L/kg (MCI method)
Log Koc: 3.405 (MCI method)
Koc : 33.04 L/kg (Kow method)
Log Koc: 1.519 (Kow method)
Experimental Log Koc: 2.03 (database)
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) = -3.7814 days (HL = 0.0001654 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.9542)
Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.9542)
log Kow used: 0.51 (expkow database)
Volatilization from Water:
Henry LC: 7.12E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.401E+022 hours (5.837E+020 days)
Half-Life from Model Lake : 1.528E+023 hours (6.368E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.63e-014 1.13 1000
Water 15.9 360 1000
Soil 82.8 720 1000
Sediment 1.29 3.24e+003 0
Persistence Time: 791 hr