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- Double-bond stereo
(7E)-N,N-Dimethyl-7-hexadecen-1-amine
CCCCCCCC/C=C/CCCCCCN(C)C
InChI=1S/C18H37N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h11-12H,4-10,13-18H2,1-3H3/b12-11+
SERJWVUZSBJZME-VAWYXSNFSA-N
CSID:4952959, http://www.chemspider.com/Chemical-Structure.4952959.html (accessed 06:21, Jun 13, 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) = 7.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.81 (Adapted Stein & Brown method) Melting Pt (deg C): 61.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000237 (Modified Grain method) Subcooled liquid VP: 0.000518 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): 0.1392 log Kow used: 7.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-003 atm-m3/mole Group Method: 5.11E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.993E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.19 (KowWin est) Log Kaw used: -1.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5234 Biowin2 (Non-Linear Model) : 0.2370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6516 (weeks-months) Biowin4 (Primary Survey Model) : 3.4429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4875 Biowin6 (MITI Non-Linear Model): 0.4164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6044 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): 0.0691 Pa (0.000518 mm Hg) Log Koa (Koawin est ): 8.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E-005 Octanol/air (Koa) model: 4.13E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00157 Mackay model : 0.00346 Octanol/air (Koa) model: 0.00329 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.9448 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 159.5448 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.845 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.804 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): 0.00251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.513E+005 Log Koc: 5.180 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 = 3.050 (BCF = 1121) log Kow used: 7.19 (estimated) Volatilization from Water: Henry LC: 0.00511 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.856 hours Half-Life from Model Lake : 157.4 hours (6.558 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.93 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0157 0.939 1000 Water 2.04 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.6 8.1e+003 0 Persistence Time: 2.95e+003 hr
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