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- Double-bond stereo
(2Z,4E)-3,4-Dimethyl-2,4-hexadiene
C/C=C(\C)/C(=C\C)/C
InChI=1S/C8H14/c1-5-7(3)8(4)6-2/h5-6H,1-4H3/b7-5-,8-6+
PBGBMQLUDCDJQJ-CGXWXWIYSA-N
CSID:4520143, http://www.chemspider.com/Chemical-Structure.4520143.html (accessed 01:19, Apr 30, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 121.51 (Adapted Stein & Brown method) Melting Pt (deg C): -87.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.29 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 353.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-001 atm-m3/mole Group Method: 5.11E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.920E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: 1.284 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6951 Biowin2 (Non-Linear Model) : 0.8090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9556 (weeks ) Biowin4 (Primary Survey Model) : 3.6887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3983 Biowin6 (MITI Non-Linear Model): 0.3726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3707 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.0890 BioHC Half-Life (days) : 1.2273 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.2E+003 Pa (16.5 mm Hg) Log Koa (Koawin est ): 2.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-009 Octanol/air (Koa) model: 1.14E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.93E-008 Mackay model : 1.09E-007 Octanol/air (Koa) model: 9.1E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.5440 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.558 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.92E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 398.9 Log Koc: 2.601 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 = 2.344 (BCF = 220.5) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 0.0511 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.083 hours Half-Life from Model Lake : 99.84 hours (4.16 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.80 percent Total biodegradation: 0.07 percent Total sludge adsorption: 16.46 percent Total to Air: 79.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0165 0.0268 1000 Water 36.4 360 1000 Soil 59.4 720 1000 Sediment 4.16 3.24e+003 0 Persistence Time: 169 hr
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