1-Methyl-4-(2-methyl-2-propanyl)benzene
Cc1ccc(cc1)C(C)(C)C
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
QCWXDVFBZVHKLV-UHFFFAOYSA-N
CSID:7112, http://www.chemspider.com/Chemical-Structure.7112.html (accessed 16:00, 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 Log Kow (Exper. database match) = 5.17 Exper. Ref: Chem Inspect Test Inst (1992) 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): 0.592 (Mean VP of Antoine & Grain methods) MP (exp database): -52 deg C BP (exp database): 190 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.969 log Kow used: 5.17 (expkow database) 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]: 3.889E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (exp database) Log Kaw used: -0.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.371 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): 71.9 Pa (0.539 mm Hg) Log Koa (Koawin est ): 5.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-008 Octanol/air (Koa) model: 5.77E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.51E-006 Mackay model : 3.34E-006 Octanol/air (Koa) model: 4.61E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7444 E-12 cm3/molecule-sec Half-Life = 1.586 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.42E-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 = 3.281 (BCF = 1909) log Kow used: 5.17 (expkow database) 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: 91.94 percent Total biodegradation: 0.41 percent Total sludge adsorption: 65.12 percent Total to Air: 26.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.982 18.3 1000 Water 6.77 900 1000 Soil 70 1.8e+003 1000 Sediment 22.3 8.1e+003 0 Persistence Time: 1.13e+003 hr
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