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- Double-bond stereo
(3E)-5,5-Dimethyl-1,3-hexadiene
CC(C)(C)/C=C/C=C
InChI=1S/C8H14/c1-5-6-7-8(2,3)4/h5-7H,1H2,2-4H3/b7-6+
YKCQGTKPNABNLF-VOTSOKGWSA-N
CSID:4520120, http://www.chemspider.com/Chemical-Structure.4520120.html (accessed 08:02, Jun 15, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 101.79 (Adapted Stein & Brown method) Melting Pt (deg C): -75.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 40.1 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.67 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.291E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: 1.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5112 Biowin2 (Non-Linear Model) : 0.4306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7435 (weeks-months) Biowin4 (Primary Survey Model) : 3.5353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4841 Biowin6 (MITI Non-Linear Model): 0.4860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1045 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8404 BioHC Half-Life (days) : 6.9254 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.08E+003 Pa (38.1 mm Hg) Log Koa (Koawin est ): 2.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E-010 Octanol/air (Koa) model: 1.36E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.13E-008 Mackay model : 4.72E-008 Octanol/air (Koa) model: 1.08E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5018 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.217 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 3.43E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 328.7 Log Koc: 2.517 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 = 2.232 (BCF = 170.6) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 0.286 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.073 hours Half-Life from Model Lake : 99.73 hours (4.156 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.19 percent Total biodegradation: 0.05 percent Total sludge adsorption: 12.47 percent Total to Air: 86.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.44 2.27 1000 Water 70.3 900 1000 Soil 16.7 1.8e+003 1000 Sediment 10.6 8.1e+003 0 Persistence Time: 111 hr
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