1,2,3-Trimethylbenzene
Cc1cccc(c1C)C
InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
FYGHSUNMUKGBRK-UHFFFAOYSA-N
CSID:10236, http://www.chemspider.com/Chemical-Structure.10236.html (accessed 02:08, Dec 9, 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) = 3.63 Log Kow (Exper. database match) = 3.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.97 (Adapted Stein & Brown method) Melting Pt (deg C): -22.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17 (Mean VP of Antoine & Grain methods) MP (exp database): -25.4 deg C BP (exp database): 176.1 deg C VP (exp database): 1.69E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 75.03 log Kow used: 3.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 75.2 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.682 mg/L Wat Sol (Exper. database match) = 75.20 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 : 7.24E-003 atm-m3/mole Group Method: 6.58E-003 atm-m3/mole Exper Database: 4.36E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.466E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (exp database) Log Kaw used: -0.749 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8543 Biowin2 (Non-Linear Model) : 0.9541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7090 (weeks-months) Biowin4 (Primary Survey Model) : 3.4687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5036 Biowin6 (MITI Non-Linear Model): 0.5837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5655 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6425 BioHC Half-Life (days) : 4.3899 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 225 Pa (1.69 mm Hg) Log Koa (Koawin est ): 4.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E-008 Octanol/air (Koa) model: 6.3E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.81E-007 Mackay model : 1.07E-006 Octanol/air (Koa) model: 5.04E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6980 E-12 cm3/molecule-sec Half-Life = 0.641 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.73E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 732.5 Log Koc: 2.865 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 = 2.118 (BCF = 131.3) log Kow used: 3.66 (expkow database) Volatilization from Water: Henry LC: 0.00436 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.266 hours Half-Life from Model Lake : 105.7 hours (4.406 days) Removal In Wastewater Treatment: Total removal: 67.34 percent Total biodegradation: 0.11 percent Total sludge adsorption: 12.35 percent Total to Air: 54.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.35 7.85 1000 Water 15.5 900 1000 Soil 81.5 1.8e+003 1000 Sediment 1.64 8.1e+003 0 Persistence Time: 522 hr
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