2,3-Dimethylpyridine
Cc1cccnc1C
InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3
HPYNZHMRTTWQTB-UHFFFAOYSA-N
CSID:10940, http://www.chemspider.com/Chemical-Structure.10940.html (accessed 11:40, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.57 (Adapted Stein & Brown method) Melting Pt (deg C): -7.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37 (Mean VP of Antoine & Grain methods) BP (exp database): 161.2 deg C VP (exp database): 2.69E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.298e+004 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.6e+005 mg/L (17 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29835 mg/L Wat Sol (Exper. database match) = 260000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-006 atm-m3/mole Group Method: 8.88E-006 atm-m3/mole Exper Database: 7.22E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.307E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -3.530 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6513 Biowin2 (Non-Linear Model) : 0.7317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5985 (weeks-months) Biowin4 (Primary Survey Model) : 3.5373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4674 Biowin6 (MITI Non-Linear Model): 0.4868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4473 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 359 Pa (2.69 mm Hg) Log Koa (Koawin est ): 5.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-009 Octanol/air (Koa) model: 6.61E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.02E-007 Mackay model : 6.69E-007 Octanol/air (Koa) model: 5.29E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4561 E-12 cm3/molecule-sec Half-Life = 7.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 88.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.86E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.38 Log Koc: 1.946 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 = 0.762 (BCF = 5.785) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 7.22E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 85 hours (3.542 days) Half-Life from Model Lake : 1014 hours (42.25 days) Removal In Wastewater Treatment: Total removal: 2.56 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.38 176 1000 Water 32.4 900 1000 Soil 64.2 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 775 hr
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