Tricyclo[6.2.0.0~3,6~]deca-1(8),2,6-triene-4,9-dione
c1c2c(cc3c1C(=O)C3)C(=O)C2
InChI=1S/C10H6O2/c11-9-4-6-2-8-5(1-7(6)9)3-10(8)12/h1-2H,3-4H2
JCLJVVNQTSJTLU-UHFFFAOYSA-N
CSID:2033839, http://www.chemspider.com/Chemical-Structure.2033839.html (accessed 20:42, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.00 (Adapted Stein & Brown method) Melting Pt (deg C): 92.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000393 (Modified Grain method) Subcooled liquid VP: 0.00175 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6070 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9033.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.347E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -7.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7953 Biowin2 (Non-Linear Model) : 0.7332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6550 (weeks-months) Biowin4 (Primary Survey Model) : 3.4381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3821 Biowin6 (MITI Non-Linear Model): 0.4056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3821 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): 0.233 Pa (0.00175 mm Hg) Log Koa (Koawin est ): 8.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-005 Octanol/air (Koa) model: 4.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000464 Mackay model : 0.00103 Octanol/air (Koa) model: 0.00346 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6604 E-12 cm3/molecule-sec Half-Life = 4.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 48.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.4 Log Koc: 1.188 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.584 (BCF = 0.2607) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 2.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.068E+005 hours (1.278E+004 days) Half-Life from Model Lake : 3.347E+006 hours (1.395E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0295 96.5 1000 Water 37.5 900 1000 Soil 62.4 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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