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Ethyl 2-hydroxy-6-methylbenzoate
CCOC(=O)c1c(cccc1O)C
InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3
KWXBNUYCDMPLEQ-UHFFFAOYSA-N
CSID:507813, http://www.chemspider.com/Chemical-Structure.507813.html (accessed 06:36, May 13, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.13 (Adapted Stein & Brown method) Melting Pt (deg C): 75.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000504 (Modified Grain method) Subcooled liquid VP: 0.00153 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): 162 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 436.08 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 : 6.66E-006 atm-m3/mole Group Method: 3.22E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.377E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -3.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0064 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9227 (weeks ) Biowin4 (Primary Survey Model) : 3.7879 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6999 Biowin6 (MITI Non-Linear Model): 0.7981 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3770 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): 0.204 Pa (0.00153 mm Hg) Log Koa (Koawin est ): 7.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E-005 Octanol/air (Koa) model: 3.94E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000531 Mackay model : 0.00118 Octanol/air (Koa) model: 0.000315 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0632 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.269 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 390.9 Log Koc: 2.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.104 (BCF = 127.2) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 6.66E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 119.4 hours (4.974 days) Half-Life from Model Lake : 1415 hours (58.95 days) Removal In Wastewater Treatment: Total removal: 16.91 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.39 percent Total to Air: 0.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.793 8.54 1000 Water 24 360 1000 Soil 73.8 720 1000 Sediment 1.42 3.24e+003 0 Persistence Time: 468 hr
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