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CAS Number: 74693-69-9
SMILES : O=C1c3c(OC(=C1O)c2ccccc2)c(O)c(O)cc3O
CHEM :
MOL FOR: C15 H10 O6
MOL WT : 286.24
------------------------------ 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) = 1.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 515.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.26E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.01E-011 (Modified Grain method)
Subcooled liquid VP: 6.33E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.44E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 313.3
log Kow used: 1.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 436.41 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Quinone/Hydroquinone
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.34E-017 atm-m3/mole (6.42E-012 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: 6.323E-016 atm-m3/mole (6.407E-011 Pa-m3/mole)
VP: 5.26E-013 mm Hg (source: MPBPVP)
WS: 313 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (KowWin est)
Log Kaw used: -14.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.546
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3843
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8371 (weeks )
Biowin4 (Primary Survey Model) : 3.7431 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5767
Biowin6 (MITI Non-Linear Model): 0.4034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6427
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): 8.44E-009 Pa (6.33E-011 mm Hg)
Log Koa (Koawin est ): 16.546
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 355
Octanol/air (Koa) model: 8.63E+003
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 = 239.0600 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.537 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
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 : 250.3 L/kg (MCI method)
Log Koc: 2.398 (MCI method)
Koc : 223.8 L/kg (Kow method)
Log Koc: 2.350 (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 = 0.374 (BCF = 2.368 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7611 days (HL = 0.001733 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.328 (BCF = 2.127)
Log BAF Arnot-Gobas method (upper trophic) = 0.328 (BAF = 2.127)
log Kow used: 1.96 (estimated)
Volatilization from Water:
Henry LC: 6.34E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.562E+013 hours (6.51E+011 days)
Half-Life from Model Lake : 1.704E+014 hours (7.102E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.12 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 2.29e-005 0.761 1000
Water 17.4 360 1000
Soil 82.4 720 1000
Sediment 0.197 3.24e+003 0
Persistence Time: 767 hr