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3-Oxo-1-indanecarboxylic acid
c1ccc2c(c1)C(CC2=O)C(=O)O
InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)
HXLJFMRZKCSTQD-UHFFFAOYSA-N
CSID:90183, http://www.chemspider.com/Chemical-Structure.90183.html (accessed 09:44, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.24 (Adapted Stein & Brown method) Melting Pt (deg C): 116.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-005 (Modified Grain method) Subcooled liquid VP: 0.00025 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): 2.323e+004 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24751 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 : 3.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.103E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -8.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7979 Biowin2 (Non-Linear Model) : 0.7815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0771 (weeks ) Biowin4 (Primary Survey Model) : 3.8884 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5298 Biowin6 (MITI Non-Linear Model): 0.5956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0479 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): 0.0333 Pa (0.00025 mm Hg) Log Koa (Koawin est ): 9.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E-005 Octanol/air (Koa) model: 0.00141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00324 Mackay model : 0.00715 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9201 E-12 cm3/molecule-sec Half-Life = 1.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00519 (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: 0.92 (estimated) Volatilization from Water: Henry LC: 3.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.189E+007 hours (9.121E+005 days) Half-Life from Model Lake : 2.388E+008 hours (9.95E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000803 28.8 1000 Water 35.2 360 1000 Soil 64.7 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 605 hr
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