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- Double-bond stereo
(22E)-1,22-Hentriacontadiene
CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCC=C
InChI=1S/C31H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,18,20H,1,4-17,19,21-31H2,2H3/b20-18+
UWDZJNFXKQUETF-CZIZESTLSA-N
CSID:15060829, http://www.chemspider.com/Chemical-Structure.15060829.html (accessed 15:01, Jun 16, 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) = 15.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.77 (Adapted Stein & Brown method) Melting Pt (deg C): 158.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-008 (Modified Grain method) Subcooled liquid VP: 5.95E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.643e-011 log Kow used: 15.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3282e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E+002 atm-m3/mole Group Method: 7.92E+002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.584E+002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 15.21 (KowWin est) Log Kaw used: 3.986 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6499 Biowin2 (Non-Linear Model) : 0.2152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5410 (weeks-months) Biowin4 (Primary Survey Model) : 3.4923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7407 Biowin6 (MITI Non-Linear Model): 0.7957 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7469 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0861 BioHC Half-Life (days) : 121.9326 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.93E-005 Pa (5.95E-007 mm Hg) Log Koa (Koawin est ): 11.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0378 Octanol/air (Koa) model: 0.0411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.577 Mackay model : 0.752 Octanol/air (Koa) model: 0.767 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.5496 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 126.1496 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.083 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.017 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.597E+008 Log Koc: 8.819 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 = 0.500 (BCF = 3.162) log Kow used: 15.21 (estimated) Volatilization from Water: Henry LC: 792 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.123 hours Half-Life from Model Lake : 197.6 hours (8.234 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0151 1.02 1000 Water 1.89 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.12e+003 hr
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