Try beta.chemspider
- Double-bond stereo
(2E,4E,6E)-2,4,6-Octatriene
C/C=C/C=C/C=C/C
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+
CGMDPTNRMYIZTM-NKYSMPERSA-N
CSID:4519972, http://www.chemspider.com/Chemical-Structure.4519972.html (accessed 04:04, Apr 24, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 140.99 (Adapted Stein & Brown method) Melting Pt (deg C): -69.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.68 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 283.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-001 atm-m3/mole Group Method: 2.94E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.229E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: 0.995 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9129 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5568 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2298 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4282 Biowin6 (MITI Non-Linear Model): 0.4043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3997 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2562 BioHC Half-Life (days) : 1.8037 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 939 Pa (7.04 mm Hg) Log Koa (Koawin est ): 2.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E-009 Octanol/air (Koa) model: 1.06E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-007 Mackay model : 2.56E-007 Octanol/air (Koa) model: 8.47E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.9120 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 175.3720 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.732 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): 1.86E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 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 = 2.091 (BCF = 123.4) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 0.0294 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.082 hours Half-Life from Model Lake : 99.02 hours (4.126 days) Removal In Wastewater Treatment: Total removal: 92.51 percent Total biodegradation: 0.06 percent Total sludge adsorption: 9.50 percent Total to Air: 82.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.858 1.15 1000 Water 38.8 208 1000 Soil 58.8 416 1000 Sediment 1.5 1.87e+003 0 Persistence Time: 126 hr
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