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3-Methyl-1H-indene-2-carboxylic acid
CC1=C(Cc2c1cccc2)C(=O)O
InChI=1S/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)
RONBYWGSEXDEKC-UHFFFAOYSA-N
CSID:106008, http://www.chemspider.com/Chemical-Structure.106008.html (accessed 12:59, Apr 25, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.11 (Adapted Stein & Brown method) Melting Pt (deg C): 101.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000135 (Modified Grain method) Subcooled liquid VP: 0.000742 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): 322.6 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.33 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 : 1.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.592E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -6.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7920 Biowin2 (Non-Linear Model) : 0.8526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1040 (weeks ) Biowin4 (Primary Survey Model) : 3.9134 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3526 Biowin6 (MITI Non-Linear Model): 0.2703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4398 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): 0.0989 Pa (0.000742 mm Hg) Log Koa (Koawin est ): 9.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E-005 Octanol/air (Koa) model: 0.000667 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00109 Mackay model : 0.00242 Octanol/air (Koa) model: 0.0506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.3089 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.00176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.63 Log Koc: 1.861 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: 3.11 (estimated) Volatilization from Water: Henry LC: 1.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.662E+004 hours (2776 days) Half-Life from Model Lake : 7.268E+005 hours (3.029E+004 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.0158 0.163 1000 Water 24.7 360 1000 Soil 74.8 720 1000 Sediment 0.507 3.24e+003 0 Persistence Time: 473 hr
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