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CAS Number: 6665-83-4
SMILES : c12OC(c3ccccc3)=CC(=O)c1cc(O)cc2
CHEM :
MOL FOR: C15 H10 O3
MOL WT : 238.24
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 151.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.67E-005 (Modified Grain method)
Subcooled liquid VP: 2.42E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000323 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 270.9
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 100.56 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.76E-012 atm-m3/mole (3.81E-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: 1.446E-010 atm-m3/mole (1.466E-005 Pa-m3/mole)
VP: 1.25E-007 mm Hg (source: MPBPVP)
WS: 271 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -9.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.843
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0168
Biowin2 (Non-Linear Model) : 0.9842
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6705 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6035 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4525
Biowin6 (MITI Non-Linear Model): 0.3278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0841
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): 0.000323 Pa (2.42E-006 mm Hg)
Log Koa (Koawin est ): 12.843
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0093
Octanol/air (Koa) model: 1.71
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.251
Mackay model : 0.427
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.8834 E-12 cm3/molecule-sec
Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.797 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):
0.339 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1777 L/kg (MCI method)
Log Koc: 3.250 (MCI method)
Koc : 1046 L/kg (Kow method)
Log Koc: 3.019 (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 = 1.080 (BCF = 12.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6708 days (HL = 0.2134 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.690 (BCF = 49.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.690 (BAF = 49.02)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 3.76E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.403E+008 hours (1.001E+007 days)
Half-Life from Model Lake : 2.622E+009 hours (1.092E+008 days)
Removal In Wastewater Treatment:
Total removal: 5.95 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 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 3.89e-005 1.78 1000
Water 11.4 900 1000
Soil 87.4 1.8e+003 1000
Sediment 1.14 8.1e+003 0
Persistence Time: 1.85e+003 hr