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CAS Number: 56252-02-9
SMILES : c1cc2c3c(c1)C=C(C(=O)c3c(cc2)c4ccc(cc4)O)O
CHEM :
MOL FOR: C19 H12 O3
MOL WT : 288.31
------------------------------ 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) = 3.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 515.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 220.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.04E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.72E-011 (Modified Grain method)
Subcooled liquid VP: 6.11E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.14E-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): 2.482
log Kow used: 3.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.85424 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-012 atm-m3/mole (1.03E-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: 7.703E-014 atm-m3/mole (7.805E-009 Pa-m3/mole)
VP: 5.04E-013 mm Hg (source: MPBPVP)
WS: 2.48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.78 (KowWin est)
Log Kaw used: -10.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.160
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8917
Biowin2 (Non-Linear Model) : 0.6197
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7559 (weeks )
Biowin4 (Primary Survey Model) : 3.5787 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2777
Biowin6 (MITI Non-Linear Model): 0.0862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2747
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): 8.15E-009 Pa (6.11E-011 mm Hg)
Log Koa (Koawin est ): 14.160
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 368
Octanol/air (Koa) model: 35.5
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 = 68.5274 E-12 cm3/molecule-sec
Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.873 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 : 4046 L/kg (MCI method)
Log Koc: 3.607 (MCI method)
Koc : 926.7 L/kg (Kow method)
Log Koc: 2.967 (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 = 1.579 (BCF = 37.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2670 days (HL = 0.5407 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.227 (BCF = 168.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.227 (BAF = 168.6)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.746E+008 hours (4.061E+007 days)
Half-Life from Model Lake : 1.063E+010 hours (4.43E+008 days)
Removal In Wastewater Treatment:
Total removal: 21.12 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.87 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 0.144 2.91 1000
Water 19.8 360 1000
Soil 77.6 720 1000
Sediment 2.49 3.24e+003 0
Persistence Time: 592 hr