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9-Oxo-9H-xanthene-3-carboxylic acid
c1ccc2c(c1)c(=O)c3ccc(cc3o2)C(=O)O
InChI=1S/C14H8O4/c15-13-9-3-1-2-4-11(9)18-12-7-8(14(16)17)5-6-10(12)13/h1-7H,(H,16,17)
NXAIAURQPGLUAY-UHFFFAOYSA-N
CSID:415748, http://www.chemspider.com/Chemical-Structure.415748.html (accessed 11:52, Apr 24, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.42 (Adapted Stein & Brown method) Melting Pt (deg C): 172.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-008 (Modified Grain method) Subcooled liquid VP: 3.31E-006 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): 1.371 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.250E-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: -9.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9488 Biowin2 (Non-Linear Model) : 0.9784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6756 (weeks-months) Biowin4 (Primary Survey Model) : 3.5638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7450 Biowin6 (MITI Non-Linear Model): 0.7375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2198 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): 0.000441 Pa (3.31E-006 mm Hg) Log Koa (Koawin est ): 13.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0068 Octanol/air (Koa) model: 8.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.197 Mackay model : 0.352 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2290 E-12 cm3/molecule-sec Half-Life = 1.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.5 Log Koc: 2.232 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: 3.72 (estimated) Volatilization from Water: Henry LC: 3.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.339E+008 hours (9.745E+006 days) Half-Life from Model Lake : 2.551E+009 hours (1.063E+008 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 3.75e-005 41.2 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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