Try beta.chemspider
- Double-bond stereo
(2E,4E,6E)-2,4,6-Nonatriene
CC/C=C/C=C/C=C/C
InChI=1S/C9H14/c1-3-5-7-9-8-6-4-2/h3,5-9H,4H2,1-2H3/b5-3+,8-6+,9-7+
QTRAFXCHKGPQFY-NFGBADIGSA-N
CSID:10304865, http://www.chemspider.com/Chemical-Structure.10304865.html (accessed 20:49, Aug 7, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 162.97 (Adapted Stein & Brown method) Melting Pt (deg C): -57.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.732 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-001 atm-m3/mole Group Method: 4.99E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.304E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: 1.118 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9062 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5258 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2096 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4359 Biowin6 (MITI Non-Linear Model): 0.4102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3737 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.3226 BioHC Half-Life (days) : 2.1017 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 351 Pa (2.63 mm Hg) Log Koa (Koawin est ): 3.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-009 Octanol/air (Koa) model: 2.47E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.09E-007 Mackay model : 6.84E-007 Octanol/air (Koa) model: 1.97E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.8773 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 176.3373 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.756 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.728 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.6 Log Koc: 2.971 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 = 2.470 (BCF = 294.8) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 0.0499 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.141 hours Half-Life from Model Lake : 105.1 hours (4.381 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 21.61 percent Total to Air: 74.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.631 1.14 1000 Water 30.8 208 1000 Soil 65.3 416 1000 Sediment 3.24 1.87e+003 0 Persistence Time: 158 hr
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