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2,2,5,5-Tetramethyl-3,4-bis(2-methyl-2-propanyl)-3-hexene
CC(C)(C)/C(=C(/C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h1-12H3
WXTSAYDLWHISDR-UHFFFAOYSA-N
Date of deprecation: 12:52, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 8.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.99 (Adapted Stein & Brown method) Melting Pt (deg C): 11.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.077 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0002815 log Kow used: 8.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E+001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.087E+001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.63 (KowWin est) Log Kaw used: 2.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1084 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7927 (months ) Biowin4 (Primary Survey Model) : 2.8697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2364 Biowin6 (MITI Non-Linear Model): 0.0505 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4557 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0253 BioHC Half-Life (days) : 105.9868 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.84 Pa (0.0738 mm Hg) Log Koa (Koawin est ): 5.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E-007 Octanol/air (Koa) model: 1.45E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.1E-005 Mackay model : 2.44E-005 Octanol/air (Koa) model: 1.16E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.0074 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.146 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.027E+004 Log Koc: 4.605 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 = 2.571 (BCF = 372.5) log Kow used: 8.63 (estimated) Volatilization from Water: Henry LC: 17.7 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.622 hours Half-Life from Model Lake : 150.9 hours (6.289 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.63 percent Total biodegradation: 0.52 percent Total sludge adsorption: 78.74 percent Total to Air: 17.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0246 2.26 1000 Water 1.43 1.44e+003 1000 Soil 28.3 2.88e+003 1000 Sediment 70.3 1.3e+004 0 Persistence Time: 4.57e+003 hr
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