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[1,3]Dioxolo[4,5-f][1,3]benzodioxole-2,4,6,8-tetrone
c12c(oc(=O)o1)C(=O)c3c(oc(=O)o3)C2=O
InChI=1S/C8O8/c9-1-3-5(15-7(11)13-3)2(10)6-4(1)14-8(12)16-6
KLJYZROROSJGHR-UHFFFAOYSA-N
CSID:10311360, http://www.chemspider.com/Chemical-Structure.10311360.html (accessed 18:09, May 16, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.87 (Adapted Stein & Brown method) Melting Pt (deg C): 249.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-013 (Modified Grain method) Subcooled liquid VP: 2.46E-010 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): 2382 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6545 Biowin2 (Non-Linear Model) : 0.2536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6590 (weeks-months) Biowin4 (Primary Survey Model) : 3.4800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2810 Biowin6 (MITI Non-Linear Model): 0.0931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0523 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): 3.28E-008 Pa (2.46E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.5 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.9750 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.469 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.326 (BCF = 2.119) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 1.09E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.01E+012 hours (3.337E+011 days) Half-Life from Model Lake : 8.738E+013 hours (3.641E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 8.01e-006 3.51 1000 Water 36 900 1000 Soil 63.9 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.13e+003 hr
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