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CAS Number: 480-66-0
SMILES : O=C(c(c(O)cc(O)c1)c1O)C
CHEM : Ethanone, 1-(2,4,6-trihydroxyphenyl)-
MOL FOR: C8 H8 O4
MOL WT : 168.15
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.26E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000301 (Modified Grain method)
Subcooled liquid VP: 2.54E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00338 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7103
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8346e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-011 atm-m3/mole (1.77E-006 Pa-m3/mole)
Group Method: 2.03E-017 atm-m3/mole (2.06E-012 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.040E-011 atm-m3/mole (7.133E-006 Pa-m3/mole)
VP: 2.26E-006 mm Hg (source: MPBPVP)
WS: 7.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (KowWin est)
Log Kaw used: -9.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.935
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0218
Biowin2 (Non-Linear Model) : 0.9475
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9742 (weeks )
Biowin4 (Primary Survey Model) : 3.7020 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5392
Biowin6 (MITI Non-Linear Model): 0.5572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4159
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): 0.00339 Pa (2.54E-005 mm Hg)
Log Koa (Koawin est ): 10.935
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000886
Octanol/air (Koa) model: 0.0211
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.031
Mackay model : 0.0662
Octanol/air (Koa) model: 0.628
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.5220 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0486 (Junge-Pankow, Mackay avg)
0.628 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 114.4 L/kg (MCI method)
Log Koc: 2.058 (MCI method)
Koc : 408.6 L/kg (Kow method)
Log Koc: 2.611 (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 = 0.261 (BCF = 1.824 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6672 days (HL = 0.002152 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.268 (BCF = 1.854)
Log BAF Arnot-Gobas method (upper trophic) = 0.268 (BAF = 1.854)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 1.75E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.338E+007 hours (1.808E+006 days)
Half-Life from Model Lake : 4.733E+008 hours (1.972E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 0.000329 1.28 1000
Water 19 360 1000
Soil 80.9 720 1000
Sediment 0.122 3.24e+003 0
Persistence Time: 748 hr