8-Formyl-4H-1,3-benzodioxine-6-carboxylic acid
c1c(cc(c2c1COCO2)C=O)C(=O)O
InChI=1S/C10H8O5/c11-3-7-1-6(10(12)13)2-8-4-14-5-15-9(7)8/h1-3H,4-5H2,(H,12,13)
KEBABRDEGSDAMC-UHFFFAOYSA-N
CSID:3074628, http://www.chemspider.com/Chemical-Structure.3074628.html (accessed 22:10, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.02 (Adapted Stein & Brown method) Melting Pt (deg C): 134.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-006 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 2769 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3254.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-014 atm-m3/mole Group Method: 4.66E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.611E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -11.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8945 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7825 (weeks ) Biowin4 (Primary Survey Model) : 3.8192 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0584 Biowin6 (MITI Non-Linear Model): 0.9635 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8268 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): 0.0062 Pa (4.65E-005 mm Hg) Log Koa (Koawin est ): 12.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000484 Octanol/air (Koa) model: 1.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0172 Mackay model : 0.0373 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0938 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.737 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0272 (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 = 0.500 (BCF = 3.162) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 4.66E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.813E+008 hours (7.553E+006 days) Half-Life from Model Lake : 1.978E+009 hours (8.24E+007 days) Removal In Wastewater Treatment: Total removal: 1.94 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 0.000102 9.48 1000 Water 31 360 1000 Soil 68.9 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 637 hr
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