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CAS Number: 106-51-4
SMILES : O=C1C=CC(=O)C=C1
CHEM : 2,5-Cyclohexadiene-1,4-dione
MOL FOR: C6 H4 O2
MOL WT : 108.10
------------------------------ 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) = 0.25
Log Kow (Exper. database match) = 0.20
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 218.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0256 (Modified Grain method)
VP (Pa, 25 deg C) : 3.42 (Modified Grain method)
MP (exp database): 115.7 deg C
VP (exp database): 9.00E-02 mm Hg (1.20E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.71 mm Hg (25 deg C, exp database VP )
: 94.7 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.448e+004
log Kow used: 0.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.11e+004 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11100 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-009 atm-m3/mole (1.24E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.79E-04 atm-m3/mole (4.85E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.889E-008 atm-m3/mole (4.954E-003 Pa-m3/mole)
VP: 0.0256 mm Hg (source: MPBPVP)
WS: 7.45E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.20 (exp database)
Log Kaw used: -1.708 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.908
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7097
Biowin2 (Non-Linear Model) : 0.6382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9153 (weeks )
Biowin4 (Primary Survey Model) : 3.6473 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6508
Biowin6 (MITI Non-Linear Model): 0.7660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2418
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): 94.7 Pa (0.71 mm Hg)
Log Koa (Koawin est ): 1.908
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.17E-008
Octanol/air (Koa) model: 1.99E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-006
Mackay model : 2.54E-006
Octanol/air (Koa) model: 1.59E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.5120 E-12 cm3/molecule-sec
Half-Life = 2.371 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.447 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
1.84E-006 (Junge-Pankow, Mackay avg)
1.59E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.19 L/kg (MCI method)
Log Koc: 1.615 (MCI method)
Koc : 86.2 L/kg (Kow method)
Log Koc: 1.936 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7175 days (HL = 0.01916 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9659)
Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9659)
log Kow used: 0.20 (expkow database)
Volatilization from Water:
Henry LC: 0.000479 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.332 hours
Half-Life from Model Lake : 112.6 hours (4.692 days)
Removal In Wastewater Treatment:
Total removal: 19.08 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.49 percent
Total to Air: 17.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.33 32.6 1000
Water 35.3 360 1000
Soil 55.3 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 223 hr