3,5-Dimethylpyridine
Cc1cc(cnc1)C
InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3
HWWYDZCSSYKIAD-UHFFFAOYSA-N
CSID:11077, http://www.chemspider.com/Chemical-Structure.11077.html (accessed 03:23, 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 Log Kow (Exper. database match) = 1.78 Exper. Ref: Hansch,C et al. (1995) 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): 1.42 (Mean VP of Antoine & Grain methods) MP (exp database): -6.6 deg C BP (exp database): 172 deg C VP (exp database): 1.74E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.696e+004 log Kow used: 1.78 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29835 mg/L 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: 6.89E-006 atm-m3/mole Exper Database: 6.89E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.990E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (exp database) Log Kaw used: -3.550 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.330 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): 232 Pa (1.74 mm Hg) Log Koa (Koawin est ): 5.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-008 Octanol/air (Koa) model: 5.25E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.67E-007 Mackay model : 1.03E-006 Octanol/air (Koa) model: 4.2E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7936 E-12 cm3/molecule-sec Half-Life = 3.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.51E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.58 Log Koc: 1.937 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 = 0.671 (BCF = 4.684) log Kow used: 1.78 (expkow database) Volatilization from Water: Henry LC: 6.89E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 89.02 hours (3.709 days) Half-Life from Model Lake : 1058 hours (44.08 days) Removal In Wastewater Treatment: Total removal: 2.47 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.89 91.9 1000 Water 35 900 1000 Soil 62 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 732 hr
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