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CAS Number: 4049-38-1
SMILES : C1C(Oc2cc(cc(c2C1(=O))O)O)c3cc(c(cc3)O)O
CHEM : 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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) = 2.13
Log Kow (Exper. database match) = 2.02
Exper. Ref: PERRISSOUD,D & TESTA,B (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 495.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.35E-010 (Modified Grain method)
MP (exp database): 267 dec deg C
Subcooled liquid VP: 7.97E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.06E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1028
log Kow used: 2.02 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 70 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1631.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.05E-021 atm-m3/mole (3.09E-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: 6.494E-016 atm-m3/mole (6.580E-011 Pa-m3/mole)
VP: 1.76E-012 mm Hg (source: MPBPVP)
WS: 1.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.02 (exp database)
Log Kaw used: -18.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.924
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2123
Biowin2 (Non-Linear Model) : 0.9872
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7071 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6455 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4755
Biowin6 (MITI Non-Linear Model): 0.3574
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3810
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): 1.06E-007 Pa (7.97E-010 mm Hg)
Log Koa (Koawin est ): 20.924
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 28.2
Octanol/air (Koa) model: 2.06E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 247.5742 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.518 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3921 L/kg (MCI method)
Log Koc: 3.593 (MCI method)
Koc : 914.8 L/kg (Kow method)
Log Koc: 2.961 (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 = 0.415 (BCF = 2.598 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1886 days (HL = 0.0006478 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.416 (BCF = 2.607)
Log BAF Arnot-Gobas method (upper trophic) = 0.416 (BAF = 2.607)
log Kow used: 2.02 (expkow database)
Volatilization from Water:
Henry LC: 3.05E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.259E+017 hours (1.358E+016 days)
Half-Life from Model Lake : 3.555E+018 hours (1.481E+017 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.17 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 1.65e-010 1.04 1000
Water 11 900 1000
Soil 86.6 1.8e+003 1000
Sediment 2.47 8.1e+003 0
Persistence Time: 1.89e+003 hr