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- Double-bond stereo
(9Z)-N,N-Dimethyl-9-octadecen-1-amine
CCCCCCCC/C=C\CCCCCCCCN(C)C
InChI=1S/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h11-12H,4-10,13-20H2,1-3H3/b12-11-
DCNHQNGFLVPROM-QXMHVHEDSA-N
CSID:4512496, http://www.chemspider.com/Chemical-Structure.4512496.html (accessed 01:19, Jul 6, 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) = 8.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.27 (Adapted Stein & Brown method) Melting Pt (deg C): 79.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000137 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): 0.01393 log Kow used: 8.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0086273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-003 atm-m3/mole Group Method: 1.02E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.153E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.17 (KowWin est) Log Kaw used: -0.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5100 Biowin2 (Non-Linear Model) : 0.1726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5896 (weeks-months) Biowin4 (Primary Survey Model) : 3.4024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5029 Biowin6 (MITI Non-Linear Model): 0.4283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5524 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): 0.0183 Pa (0.000137 mm Hg) Log Koa (Koawin est ): 8.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000164 Octanol/air (Koa) model: 0.000224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0059 Mackay model : 0.013 Octanol/air (Koa) model: 0.0176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.7709 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 162.3709 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.790 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): 0.00943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.147E+005 Log Koc: 5.712 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 = 1.704 (BCF = 50.58) log Kow used: 8.17 (estimated) Volatilization from Water: Henry LC: 0.0102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.853 hours Half-Life from Model Lake : 164.4 hours (6.849 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0144 0.93 1000 Water 1.92 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.08e+003 hr
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