1-Methyl-3-(2-methyl-2-propanyl)benzene
Cc1cccc(c1)C(C)(C)C
InChI=1S/C11H16/c1-9-6-5-7-10(8-9)11(2,3)4/h5-8H,1-4H3
JTIAYWZZZOZUTK-UHFFFAOYSA-N
CSID:31082, http://www.chemspider.com/Chemical-Structure.31082.html (accessed 07:58, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.77 (Adapted Stein & Brown method) Melting Pt (deg C): -10.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.613 (Mean VP of Antoine & Grain methods) MP (exp database): -41.4 deg C BP (exp database): 189.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.24 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-002 atm-m3/mole Group Method: 1.25E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.769E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -0.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5477 Biowin2 (Non-Linear Model) : 0.4397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5846 (weeks-months) Biowin4 (Primary Survey Model) : 3.4119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4143 Biowin6 (MITI Non-Linear Model): 0.3754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4904 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9945 BioHC Half-Life (days) : 9.8748 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 74.4 Pa (0.558 mm Hg) Log Koa (Koawin est ): 4.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E-008 Octanol/air (Koa) model: 1.1E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.46E-006 Mackay model : 3.23E-006 Octanol/air (Koa) model: 8.79E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8523 E-12 cm3/molecule-sec Half-Life = 0.902 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.34E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1912 Log Koc: 3.282 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 = 2.726 (BCF = 532.5) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 0.0125 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.299 hours Half-Life from Model Lake : 116.3 hours (4.845 days) Removal In Wastewater Treatment: Total removal: 88.34 percent Total biodegradation: 0.20 percent Total sludge adsorption: 36.93 percent Total to Air: 51.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.05 21.7 1000 Water 10.7 900 1000 Soil 80 1.8e+003 1000 Sediment 7.19 8.1e+003 0 Persistence Time: 732 hr
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