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3,4-Picenedione
c1ccc2c(c1)ccc3c2ccc4c3ccc5c4C=CC(=O)C5=O
InChI=1S/C22H12O2/c23-21-12-11-19-18-8-7-15-14-4-2-1-3-13(14)5-6-16(15)17(18)9-10-20(19)22(21)24/h1-12H
RUZHFIHNLAQZNW-UHFFFAOYSA-N
CSID:165423, http://www.chemspider.com/Chemical-Structure.165423.html (accessed 15:40, May 19, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.99 (Adapted Stein & Brown method) Melting Pt (deg C): 221.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-011 (Modified Grain method) Subcooled liquid VP: 9.05E-009 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): 0.01304 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.234E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -9.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0565 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7184 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7006 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1106 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2653 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): 1.21E-006 Pa (9.05E-009 mm Hg) Log Koa (Koawin est ): 15.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 671 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4187 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.176 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 Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.912E+004 Log Koc: 4.464 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 = 3.641 (BCF = 4379) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 3.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.636E+008 hours (1.098E+007 days) Half-Life from Model Lake : 2.876E+009 hours (1.198E+008 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.000636 4.28 1000 Water 1.73 4.32e+003 1000 Soil 67.3 8.64e+003 1000 Sediment 31 3.89e+004 0 Persistence Time: 1.15e+004 hr
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