- Double-bond stereo
(4E,6E)-2,6-Dimethyl-2,4,6-octatriene
C/C=C(\C)/C=C/C=C(C)C
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
GQVMHMFBVWSSPF-SOYUKNQTSA-N
CSID:4520017, http://www.chemspider.com/Chemical-Structure.4520017.html (accessed 08:37, Apr 18, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.65 (Adapted Stein & Brown method) Melting Pt (deg C): -63.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.911 (Mean VP of Antoine & Grain methods) MP (exp database): -20.6 deg C BP (exp database): 188 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.348 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-001 atm-m3/mole Group Method: 3.79E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.955E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: 1.385 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.7454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8981 (weeks ) Biowin4 (Primary Survey Model) : 3.6512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3332 Biowin6 (MITI Non-Linear Model): 0.2287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2237 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.0757 BioHC Half-Life (days) : 1.1904 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 111 Pa (0.833 mm Hg) Log Koa (Koawin est ): 3.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E-008 Octanol/air (Koa) model: 5.31E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.76E-007 Mackay model : 2.16E-006 Octanol/air (Koa) model: 4.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.9090 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 39.654 Min Fraction sorbed to airborne particulates (phi): 1.57E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1269 Log Koc: 3.103 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 = 2.934 (BCF = 859.5) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 0.0379 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.209 hours Half-Life from Model Lake : 111.1 hours (4.628 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.80 percent Total biodegradation: 0.18 percent Total sludge adsorption: 43.75 percent Total to Air: 51.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0907 0.411 1000 Water 16.8 360 1000 Soil 72.7 720 1000 Sediment 10.4 3.24e+003 0 Persistence Time: 363 hr
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