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6H,12H-Dibenzo[b,f][1,5]dioxocine-6,12-dione
c1ccc2c(c1)C(=O)Oc3ccccc3C(=O)O2
InChI=1S/C14H8O4/c15-13-9-5-1-3-7-11(9)17-14(16)10-6-2-4-8-12(10)18-13/h1-8H
MLSVGAXOQBMEGH-UHFFFAOYSA-N
CSID:502094, http://www.chemspider.com/Chemical-Structure.502094.html (accessed 20:27, Apr 26, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.07 (Adapted Stein & Brown method) Melting Pt (deg C): 155.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-008 (Modified Grain method) Subcooled liquid VP: 9.71E-007 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): 1.108 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.272E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -5.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9815 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9487 (weeks ) Biowin4 (Primary Survey Model) : 3.9591 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7507 Biowin6 (MITI Non-Linear Model): 0.8091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4163 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): 0.000129 Pa (9.71E-007 mm Hg) Log Koa (Koawin est ): 9.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0232 Octanol/air (Koa) model: 0.000292 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.456 Mackay model : 0.65 Octanol/air (Koa) model: 0.0228 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.6663 E-12 cm3/molecule-sec Half-Life = 2.917 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 457.4 Log Koc: 2.660 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 = 2.251 (BCF = 178.3) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6530 hours (272.1 days) Half-Life from Model Lake : 7.137E+004 hours (2974 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.68 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.14 70 1000 Water 18.4 360 1000 Soil 78.8 720 1000 Sediment 1.63 3.24e+003 0 Persistence Time: 654 hr
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