3,5,5-Trimethyl-1-hexene
CC(CC(C)(C)C)C=C
InChI=1S/C9H18/c1-6-8(2)7-9(3,4)5/h6,8H,1,7H2,2-5H3
JTXUVHFRSRTSAT-UHFFFAOYSA-N
CSID:83937, http://www.chemspider.com/Chemical-Structure.83937.html (accessed 08:05, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 103.92 (Adapted Stein & Brown method) Melting Pt (deg C): -74.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 36.7 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.458 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.367E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: 1.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5035 Biowin2 (Non-Linear Model) : 0.3759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months) Biowin4 (Primary Survey Model) : 3.5122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4231 Biowin6 (MITI Non-Linear Model): 0.4435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1769 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1142 BioHC Half-Life (days) : 13.0084 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.65E+003 Pa (34.9 mm Hg) Log Koa (Koawin est ): 2.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45E-010 Octanol/air (Koa) model: 1.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.33E-008 Mackay model : 5.16E-008 Octanol/air (Koa) model: 1.58E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7684 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.172 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 3.74E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 532.4 Log Koc: 2.726 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 = 2.719 (BCF = 523.6) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 0.839 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.147 hours Half-Life from Model Lake : 106.7 hours (4.447 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.77 percent Total biodegradation: 0.10 percent Total sludge adsorption: 31.44 percent Total to Air: 68.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.25 6.12 1000 Water 48.1 900 1000 Soil 16.3 1.8e+003 1000 Sediment 31.4 8.1e+003 0 Persistence Time: 162 hr
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