1,2,3,4-Tetramethylbenzene
Cc1ccc(c(c1C)C)C
InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3
UOHMMEJUHBCKEE-UHFFFAOYSA-N
CSID:9844, http://www.chemspider.com/Chemical-Structure.9844.html (accessed 14:27, Apr 20, 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) = 4.18 Log Kow (Exper. database match) = 4.00 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.74 (Adapted Stein & Brown method) Melting Pt (deg C): -4.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.281 (Mean VP of Antoine & Grain methods) MP (exp database): -6.2 deg C BP (exp database): 205 deg C VP (exp database): 3.61E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 33.94 log Kow used: 4.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-003 atm-m3/mole Group Method: 7.05E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.462E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (exp database) Log Kaw used: -0.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9023 Biowin2 (Non-Linear Model) : 0.9681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6032 (weeks-months) Biowin4 (Primary Survey Model) : 3.3800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4951 Biowin6 (MITI Non-Linear Model): 0.5299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8419 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6374 BioHC Half-Life (days) : 4.3390 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 48.1 Pa (0.361 mm Hg) Log Koa (Koawin est ): 4.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E-008 Octanol/air (Koa) model: 7.52E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.25E-006 Mackay model : 4.99E-006 Octanol/air (Koa) model: 6.01E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5132 E-12 cm3/molecule-sec Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.62E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1211 Log Koc: 3.083 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 = 2.380 (BCF = 239.9) log Kow used: 4.00 (expkow database) Volatilization from Water: Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.278 hours Half-Life from Model Lake : 111.1 hours (4.629 days) Removal In Wastewater Treatment: Total removal: 78.32 percent Total biodegradation: 0.14 percent Total sludge adsorption: 21.00 percent Total to Air: 57.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.7 12.5 1000 Water 13.3 900 1000 Soil 81.9 1.8e+003 1000 Sediment 3.14 8.1e+003 0 Persistence Time: 600 hr
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