Try beta.chemspider
1,4-Benzodioxin-2(3H)-one
c1ccc2c(c1)OCC(=O)O2
InChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
ULEKGOXADQVOIF-UHFFFAOYSA-N
CSID:3873404, http://www.chemspider.com/Chemical-Structure.3873404.html (accessed 01:35, May 3, 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) = 0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.84 (Adapted Stein & Brown method) Melting Pt (deg C): 48.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00173 (Modified Grain method) Subcooled liquid VP: 0.00285 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): 7.437e+004 log Kow used: 0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2787.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.595E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.01 (KowWin est) Log Kaw used: -3.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9822 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9495 (weeks ) Biowin4 (Primary Survey Model) : 3.9372 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8571 Biowin6 (MITI Non-Linear Model): 0.9357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6842 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): 0.38 Pa (0.00285 mm Hg) Log Koa (Koawin est ): 3.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-006 Octanol/air (Koa) model: 6.81E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000285 Mackay model : 0.000631 Octanol/air (Koa) model: 5.45E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5612 E-12 cm3/molecule-sec Half-Life = 0.609 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.24 Log Koc: 1.522 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 = 0.500 (BCF = 3.162) log Kow used: 0.01 (estimated) Volatilization from Water: Henry LC: 9.02E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 80.78 hours (3.366 days) Half-Life from Model Lake : 984 hours (41 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.07 14.6 1000 Water 47.6 360 1000 Soil 50.2 720 1000 Sediment 0.088 3.24e+003 0 Persistence Time: 326 hr
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