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CAS Number: 1668-33-3
SMILES : COc1cc2c(cc1)C(=O)C(=C(O2)c3cc4c(cc3)OCO4)OC
CHEM :
MOL FOR: C18 H14 O6
MOL WT : 326.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.83E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04E-006 (Modified Grain method)
Subcooled liquid VP: 4.24E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.66E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 26.42
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6697 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-012 atm-m3/mole (1.65E-007 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: 1.272E-010 atm-m3/mole (1.289E-005 Pa-m3/mole)
VP: 7.83E-009 mm Hg (source: MPBPVP)
WS: 26.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -10.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.116
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7793
Biowin2 (Non-Linear Model) : 0.9703
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2144 (months )
Biowin4 (Primary Survey Model) : 3.6535 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7114
Biowin6 (MITI Non-Linear Model): 0.5297
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0473
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): 5.65E-005 Pa (4.24E-007 mm Hg)
Log Koa (Koawin est ): 13.116
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0531
Octanol/air (Koa) model: 3.21
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.657
Mackay model : 0.809
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 253.8970 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.506 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
Fraction sorbed to airborne particulates (phi):
0.733 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2207 L/kg (MCI method)
Log Koc: 3.344 (MCI method)
Koc : 586.3 L/kg (Kow method)
Log Koc: 2.768 (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 = 1.023 (BCF = 10.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3737 days (HL = 2.364 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.932 (BCF = 85.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.932 (BAF = 85.46)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 1.63E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.488E+008 hours (2.704E+007 days)
Half-Life from Model Lake : 7.078E+009 hours (2.949E+008 days)
Removal In Wastewater Treatment:
Total removal: 5.21 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.09 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 2.82e-005 0.345 1000
Water 8.85 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 1.36 1.3e+004 0
Persistence Time: 2.87e+003 hr