1,2-Bis(3-methoxyphenyl)-1,2-ethanedione
COc1cccc(c1)C(=O)C(=O)c2cccc(c2)OC
InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3
PJGXOGKIVAJFTE-UHFFFAOYSA-N
CSID:110088, http://www.chemspider.com/Chemical-Structure.110088.html (accessed 12:48, Oct 1, 2023)
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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.50 (Adapted Stein & Brown method) Melting Pt (deg C): 138.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-006 (Modified Grain method) Subcooled liquid VP: 1.77E-005 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): 12.14 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.691E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -8.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8827 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4856 (weeks-months) Biowin4 (Primary Survey Model) : 3.6120 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3651 Biowin6 (MITI Non-Linear Model): 0.1636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2695 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): 0.00236 Pa (1.77E-005 mm Hg) Log Koa (Koawin est ): 12.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00127 Octanol/air (Koa) model: 1.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0439 Mackay model : 0.0923 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.7872 E-12 cm3/molecule-sec Half-Life = 0.541 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.487 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0681 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 117.2 Log Koc: 2.069 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 = 2.163 (BCF = 145.7) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 2.71E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.552E+007 hours (1.48E+006 days) Half-Life from Model Lake : 3.875E+008 hours (1.614E+007 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.000209 13 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.86e+003 hr
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