Methyl 2-hydroxy-4-methylbenzoate
Cc1ccc(c(c1)O)C(=O)OC
InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3
UITFCFWKYAOJEJ-UHFFFAOYSA-N
CSID:70769, http://www.chemspider.com/Chemical-Structure.70769.html (accessed 20:34, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.10 (Adapted Stein & Brown method) Melting Pt (deg C): 65.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0156 (Modified Grain method) MP (exp database): 27.5 deg C BP (exp database): 243 deg C Subcooled liquid VP: 0.0164 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): 496.5 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1384.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-006 atm-m3/mole Group Method: 2.39E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.870E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -3.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0131 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9537 (weeks ) Biowin4 (Primary Survey Model) : 3.8081 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6922 Biowin6 (MITI Non-Linear Model): 0.7941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3510 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): 2.19 Pa (0.0164 mm Hg) Log Koa (Koawin est ): 6.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E-006 Octanol/air (Koa) model: 1.69E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.96E-005 Mackay model : 0.00011 Octanol/air (Koa) model: 0.000135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4461 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.96E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.6 Log Koc: 2.317 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.031E-002 L/mol-sec Kb Half-Life at pH 8: 1.081 years Kb Half-Life at pH 7: 10.812 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.726 (BCF = 53.23) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 5.02E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 151.7 hours (6.319 days) Half-Life from Model Lake : 1763 hours (73.44 days) Removal In Wastewater Treatment: Total removal: 7.44 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.04 percent Total to Air: 0.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.841 9.02 1000 Water 24.8 360 1000 Soil 73.8 720 1000 Sediment 0.551 3.24e+003 0 Persistence Time: 461 hr
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