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CAS Number: 52591-12-5
SMILES : c1cc(ccc1C2C(=O)C(=C(C2(=O))O)c3ccc(cc3)O)O
CHEM :
MOL FOR: C17 H12 O5
MOL WT : 296.28
------------------------------ 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) = 3.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 519.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.74E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.99E-011 (Modified Grain method)
Subcooled liquid VP: 4.74E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.33E-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): 28.13
log Kow used: 3.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.653 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-019 atm-m3/mole (1.80E-014 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: 5.183E-015 atm-m3/mole (5.252E-010 Pa-m3/mole)
VP: 3.74E-013 mm Hg (source: MPBPVP)
WS: 28.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.80 (KowWin est)
Log Kaw used: -17.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0652
Biowin2 (Non-Linear Model) : 0.8034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6973 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5161 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4118
Biowin6 (MITI Non-Linear Model): 0.2394
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4983
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): 6.32E-009 Pa (4.74E-011 mm Hg)
Log Koa (Koawin est ): 20.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 475
Octanol/air (Koa) model: 2.13E+008
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 = 161.6564 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.794 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 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 : 198.2 L/kg (MCI method)
Log Koc: 2.297 (MCI method)
Koc : 2190 L/kg (Kow method)
Log Koc: 3.340 (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 = 2.171 (BCF = 148.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5067 days (HL = 0.03114 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.138 (BCF = 13.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.138 (BAF = 13.74)
log Kow used: 3.80 (estimated)
Volatilization from Water:
Henry LC: 1.78E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.662E+015 hours (2.359E+014 days)
Half-Life from Model Lake : 6.176E+016 hours (2.573E+015 days)
Removal In Wastewater Treatment:
Total removal: 21.84 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.58 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 3.88e-008 1.42 1000
Water 14.5 900 1000
Soil 85.3 1.8e+003 1000
Sediment 0.169 8.1e+003 0
Persistence Time: 1.71e+003 hr