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CAS Number: 480-20-6
SMILES : c1cc(ccc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O
CHEM : (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-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) = 1.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.28E-010 (Modified Grain method)
Subcooled liquid VP: 2.34E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.12E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.136e+004
log Kow used: 1.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5911e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.57E-018 atm-m3/mole (4.63E-013 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: 4.368E-017 atm-m3/mole (4.426E-012 Pa-m3/mole)
VP: 2.46E-012 mm Hg (source: MPBPVP)
WS: 2.14E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.07 (KowWin est)
Log Kaw used: -15.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.799
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2552
Biowin2 (Non-Linear Model) : 0.9896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8107 (weeks )
Biowin4 (Primary Survey Model) : 3.7353 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5734
Biowin6 (MITI Non-Linear Model): 0.4215
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4971
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): 3.12E-008 Pa (2.34E-010 mm Hg)
Log Koa (Koawin est ): 16.799
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 96.2
Octanol/air (Koa) model: 1.55E+004
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 = 252.9764 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 : 240.4 L/kg (MCI method)
Log Koc: 2.381 (MCI method)
Koc : 72.04 L/kg (Kow method)
Log Koc: 1.858 (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 = -0.209 (BCF = 0.6178 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8852 days (HL = 0.001302 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.059 (BCF = 1.145)
Log BAF Arnot-Gobas method (upper trophic) = 0.059 (BAF = 1.145)
log Kow used: 1.07 (estimated)
Volatilization from Water:
Henry LC: 4.57E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.175E+014 hours (9.063E+012 days)
Half-Life from Model Lake : 2.373E+015 hours (9.887E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 4.3e-007 1.01 1000
Water 17.5 360 1000
Soil 82.3 720 1000
Sediment 0.192 3.24e+003 0
Persistence Time: 767 hr