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CAS Number: 106-34-3
SMILES : O=C1C=CC(c2cc(ccc2O)O)(C=C1)O
CHEM : 2,5-Cyclohexadiene-1,4-dione, compd. with 1,4-benzenediol (1:1)
MOL FOR: C12 H10 O4
MOL WT : 218.21
------------------------------ 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) = 0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.08E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-006 (Modified Grain method)
MP (exp database): 171 deg C
Subcooled liquid VP: 2.61E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.48E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.185e+005
log Kow used: 0.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4060 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3805e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Benzyl Alcohols
Quinone/Hydroquinone
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.59E-019 atm-m3/mole (3.64E-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: 7.284E-015 atm-m3/mole (7.380E-010 Pa-m3/mole)
VP: 8.08E-009 mm Hg (source: MPBPVP)
WS: 3.19E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.16 (KowWin est)
Log Kaw used: -16.833 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6982
Biowin2 (Non-Linear Model) : 0.3896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5951 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4262
Biowin6 (MITI Non-Linear Model): 0.2516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3090
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): 3.48E-005 Pa (2.61E-007 mm Hg)
Log Koa (Koawin est ): 16.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0862
Octanol/air (Koa) model: 2.42E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.757
Mackay model : 0.873
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.5275 E-12 cm3/molecule-sec
Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.746 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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.815 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.98 L/kg (MCI method)
Log Koc: 1.875 (MCI method)
Koc : 13.53 L/kg (Kow method)
Log Koc: 1.131 (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) = -2.7059 days (HL = 0.001969 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9205)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9205)
log Kow used: 0.16 (estimated)
Volatilization from Water:
Henry LC: 3.59E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.409E+015 hours (1.004E+014 days)
Half-Life from Model Lake : 2.628E+016 hours (1.095E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.82e-011 3.34 1000
Water 18.8 900 1000
Soil 81.1 1.8e+003 1000
Sediment 0.103 8.1e+003 0
Persistence Time: 1.55e+003 hr