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- Double-bond stereo
(5E)-1-Methoxy-5-tridecene
CCCCCCC/C=C/CCCCOC
InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2/h9-10H,3-8,11-14H2,1-2H3/b10-9+
YPYDBPSWBZGYLW-MDZDMXLPSA-N
CSID:4896885, http://www.chemspider.com/Chemical-Structure.4896885.html (accessed 05:28, Apr 30, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.41 (Adapted Stein & Brown method) Melting Pt (deg C): 16.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.019 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4684 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-002 atm-m3/mole Group Method: 7.92E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.134E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -0.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4075 Biowin2 (Non-Linear Model) : 0.1690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0195 (weeks ) Biowin4 (Primary Survey Model) : 3.8007 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5891 Biowin6 (MITI Non-Linear Model): 0.6633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2148 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.56 Pa (0.0192 mm Hg) Log Koa (Koawin est ): 5.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E-006 Octanol/air (Koa) model: 1.49E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.23E-005 Mackay model : 9.37E-005 Octanol/air (Koa) model: 1.19E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.9373 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.5373 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.483 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2002 Log Koc: 3.301 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 = 2.724 (BCF = 529.4) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 0.00792 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.595 hours Half-Life from Model Lake : 139.6 hours (5.816 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.64 percent Total sludge adsorption: 83.55 percent Total to Air: 8.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.116 1.28 1000 Water 8.32 360 1000 Soil 50.3 720 1000 Sediment 41.3 3.24e+003 0 Persistence Time: 685 hr
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