- Double-bond stereo
(3E)-3,4-Diethyl-2,2,5,5-tetramethyl-3-hexene
CC/C(=C(/CC)\C(C)(C)C)/C(C)(C)C
InChI=1S/C14H28/c1-9-11(13(3,4)5)12(10-2)14(6,7)8/h9-10H2,1-8H3/b12-11+
MVTUXXAVOOUGFH-VAWYXSNFSA-N
CSID:2300426, http://www.chemspider.com/Chemical-Structure.2300426.html (accessed 18:36, Mar 28, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.04 (Adapted Stein & Brown method) Melting Pt (deg C): -25.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.492 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01725 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.370E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: 2.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2862 Biowin2 (Non-Linear Model) : 0.0382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3410 (weeks-months) Biowin4 (Primary Survey Model) : 3.2575 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3653 Biowin6 (MITI Non-Linear Model): 0.2090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4170 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1965 BioHC Half-Life (days) : 15.7235 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 60.4 Pa (0.453 mm Hg) Log Koa (Koawin est ): 4.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-008 Octanol/air (Koa) model: 8.18E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-006 Mackay model : 3.97E-006 Octanol/air (Koa) model: 6.55E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.2062 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7744 Log Koc: 3.889 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 = 4.607 (BCF = 4.044e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 5.69 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43 hours Half-Life from Model Lake : 133.1 hours (5.546 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.57 percent Total biodegradation: 0.22 percent Total sludge adsorption: 61.99 percent Total to Air: 37.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0412 1.41 1000 Water 2.52 900 1000 Soil 19.8 1.8e+003 1000 Sediment 77.6 8.1e+003 0 Persistence Time: 2.44e+003 hr
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