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6,6'-Iminobis(2,2-dimethyl-1-hexanol)
CC(C)(CCCCNCCCCC(C)(C)CO)CO
InChI=1S/C16H35NO2/c1-15(2,13-18)9-5-7-11-17-12-8-6-10-16(3,4)14-19/h17-19H,5-14H2,1-4H3
KRGFJELEKNEBOI-UHFFFAOYSA-N
CSID:9747384, http://www.chemspider.com/Chemical-Structure.9747384.html (accessed 21:55, Jun 15, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.42 (Adapted Stein & Brown method) Melting Pt (deg C): 128.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-008 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 74.21 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-009 atm-m3/mole Group Method: 3.15E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -7.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7208 Biowin2 (Non-Linear Model) : 0.2738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5150 (weeks-months) Biowin4 (Primary Survey Model) : 3.4485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8852 Biowin6 (MITI Non-Linear Model): 0.8213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5521 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): 6.64E-005 Pa (4.98E-007 mm Hg) Log Koa (Koawin est ): 11.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0452 Octanol/air (Koa) model: 0.0468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.62 Mackay model : 0.783 Octanol/air (Koa) model: 0.789 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.8372 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.260 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.3 Log Koc: 2.031 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 = 2.347 (BCF = 222.4) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.275E+005 hours (3.448E+004 days) Half-Life from Model Lake : 9.028E+006 hours (3.761E+005 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0193 2.52 1000 Water 12.1 900 1000 Soil 85.3 1.8e+003 1000 Sediment 2.6 8.1e+003 0 Persistence Time: 1.67e+003 hr
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