2-Hydroxy-6-methylbenzoic acid
Cc1cccc(c1C(=O)O)O
InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
HCJMNOSIAGSZBM-UHFFFAOYSA-N
CSID:10805, http://www.chemspider.com/Chemical-Structure.10805.html (accessed 21:02, Dec 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, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.38 (Adapted Stein & Brown method) Melting Pt (deg C): 106.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-006 (Modified Grain method) MP (exp database): 173 deg C Subcooled liquid VP: 0.00032 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): 5166 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1194.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-008 atm-m3/mole Group Method: 6.00E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.635E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -6.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0225 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9323 (weeks ) Biowin4 (Primary Survey Model) : 3.6071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7668 Biowin6 (MITI Non-Linear Model): 0.8500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5243 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): 0.0427 Pa (0.00032 mm Hg) Log Koa (Koawin est ): 8.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-005 Octanol/air (Koa) model: 4.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00253 Mackay model : 0.00559 Octanol/air (Koa) model: 0.00327 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0111 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.888 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.61 Log Koc: 1.598 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: 2.03 (estimated) Volatilization from Water: Henry LC: 1.57E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.6E+004 hours (1917 days) Half-Life from Model Lake : 5.019E+005 hours (2.091E+004 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.219 7.78 1000 Water 24.9 360 1000 Soil 74.8 720 1000 Sediment 0.0907 3.24e+003 0 Persistence Time: 601 hr
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