Try beta.chemspider
- Double-bond stereo
(2E,6Z)-1,1-Diethoxy-2,6-nonadiene
CC/C=C\CC/C=C/C(OCC)OCC
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11+
GCIRJCKOUVCUBZ-OFALOCIGSA-N
CSID:4895593, http://www.chemspider.com/Chemical-Structure.4895593.html (accessed 04:32, Apr 26, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.13 (Adapted Stein & Brown method) Melting Pt (deg C): 10.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0237 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.542 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.939E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -1.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0602 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0109 (weeks ) Biowin4 (Primary Survey Model) : 3.7910 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3058 Biowin6 (MITI Non-Linear Model): 0.1682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5649 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.17 Pa (0.0238 mm Hg) Log Koa (Koawin est ): 5.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-007 Octanol/air (Koa) model: 1.47E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.41E-005 Mackay model : 7.56E-005 Octanol/air (Koa) model: 1.17E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.6461 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 150.8461 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 100.2 Log Koc: 2.001 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 = 2.544 (BCF = 349.7) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 0.000665 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.77 hours Half-Life from Model Lake : 152.4 hours (6.35 days) Removal In Wastewater Treatment: Total removal: 50.89 percent Total biodegradation: 0.35 percent Total sludge adsorption: 37.06 percent Total to Air: 13.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.106 0.679 1000 Water 16.5 360 1000 Soil 80.1 720 1000 Sediment 3.32 3.24e+003 0 Persistence Time: 424 hr
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