3,4-Dimethylbenzoic acid
Cc1ccc(cc1C)C(=O)O
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
OPVAJFQBSDUNQA-UHFFFAOYSA-N
CSID:11576, http://www.chemspider.com/Chemical-Structure.11576.html (accessed 06:37, Dec 8, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.73 (Adapted Stein & Brown method) Melting Pt (deg C): 77.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000176 (Modified Grain method) MP (exp database): 165 deg C Subcooled liquid VP: 0.00486 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): 220.7 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 129 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 163.17 mg/L Wat Sol (Exper. database match) = 129.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-007 atm-m3/mole Group Method: 5.23E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.576E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -5.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9622 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8055 (weeks ) Biowin4 (Primary Survey Model) : 3.5018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7499 Biowin6 (MITI Non-Linear Model): 0.8334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0718 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): 0.648 Pa (0.00486 mm Hg) Log Koa (Koawin est ): 8.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E-006 Octanol/air (Koa) model: 4.25E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000167 Mackay model : 0.00037 Octanol/air (Koa) model: 0.00339 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1025 E-12 cm3/molecule-sec Half-Life = 3.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.81 Log Koc: 1.589 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: 2.97 (estimated) Volatilization from Water: Henry LC: 5.23E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.372E+004 hours (571.7 days) Half-Life from Model Lake : 1.498E+005 hours (6241 days) Removal In Wastewater Treatment: Total removal: 5.45 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.716 82.8 1000 Water 18.5 360 1000 Soil 80.5 720 1000 Sediment 0.292 3.24e+003 0 Persistence Time: 691 hr
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