3-Methylphthalic acid
Cc1cccc(c1C(=O)O)C(=O)O
InChI=1S/C9H8O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
IBFJDBNISOJRCW-UHFFFAOYSA-N
CSID:32545, http://www.chemspider.com/Chemical-Structure.32545.html (accessed 00:03, Apr 19, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.97 (Adapted Stein & Brown method) Melting Pt (deg C): 136.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-006 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 2282 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9600.2 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 : 2.41E-012 atm-m3/mole Group Method: 4.15E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.049E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -10.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0702 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9019 (weeks ) Biowin4 (Primary Survey Model) : 3.5348 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9962 Biowin6 (MITI Non-Linear Model): 0.9470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7092 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): 0.00865 Pa (6.49E-005 mm Hg) Log Koa (Koawin est ): 11.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000347 Octanol/air (Koa) model: 0.104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0124 Mackay model : 0.027 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6902 E-12 cm3/molecule-sec Half-Life = 6.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 75.939 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 120.8 Log Koc: 2.082 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: 1.62 (estimated) Volatilization from Water: Henry LC: 4.15E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.894E+009 hours (7.89E+007 days) Half-Life from Model Lake : 2.066E+010 hours (8.607E+008 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 8.63e-006 152 1000 Water 27.5 360 1000 Soil 72.4 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 666 hr
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