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N-Butyl-1-butanamine
CCCCNCCCC
InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3
JQVDAXLFBXTEQA-UHFFFAOYSA-N
CSID:7856, http://www.chemspider.com/Chemical-Structure.7856.html (accessed 07:50, Apr 23, 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) = 2.77 Log Kow (Exper. database match) = 2.83 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 161.79 (Adapted Stein & Brown method) Melting Pt (deg C): -29.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56 (Mean VP of Antoine & Grain methods) MP (exp database): -62 deg C BP (exp database): 159.6 deg C VP (exp database): 2.59E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3611 log Kow used: 2.83 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3500 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4282.4 mg/L Wat Sol (Exper. database match) = 3500.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-005 atm-m3/mole Group Method: 1.04E-004 atm-m3/mole Exper Database: 8.90E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.206E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (exp database) Log Kaw used: -2.439 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0567 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5347 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2427 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6582 Biowin6 (MITI Non-Linear Model): 0.7550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3747 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): 345 Pa (2.59 mm Hg) Log Koa (Koawin est ): 5.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E-009 Octanol/air (Koa) model: 4.56E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.14E-007 Mackay model : 6.95E-007 Octanol/air (Koa) model: 3.65E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.8264 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.429 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.04E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 527.5 Log Koc: 2.722 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 = 1.479 (BCF = 30.14) log Kow used: 2.83 (expkow database) Volatilization from Water: Henry LC: 8.9E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.639 hours Half-Life from Model Lake : 189.6 hours (7.899 days) Removal In Wastewater Treatment: Total removal: 8.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 4.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.594 2.86 1000 Water 26.2 208 1000 Soil 72.9 416 1000 Sediment 0.253 1.87e+003 0 Persistence Time: 260 hr
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