1-Butanamine
CCCCN
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
HQABUPZFAYXKJW-UHFFFAOYSA-N
CSID:7716, http://www.chemspider.com/Chemical-Structure.7716.html (accessed 01:44, Nov 29, 2023)
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) = 0.83 Log Kow (Exper. database match) = 0.97 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 87.68 (Adapted Stein & Brown method) Melting Pt (deg C): -58.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 98.7 (Mean VP of Antoine & Grain methods) MP (exp database): -49.1 deg C BP (exp database): 77 deg C VP (exp database): 9.29E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.029e+005 log Kow used: 0.97 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4017e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-005 atm-m3/mole Group Method: 1.73E-005 atm-m3/mole Exper Database: 1.74E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.681E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (exp database) Log Kaw used: -3.148 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.118 Log Koa (experimental database): 3.610 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9750 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3603 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6765 Biowin6 (MITI Non-Linear Model): 0.8081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6940 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): 1.24E+004 Pa (92.9 mm Hg) Log Koa (Exp database): 3.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E-010 Octanol/air (Koa) model: 1E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.75E-009 Mackay model : 1.94E-008 Octanol/air (Koa) model: 8E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4132 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.730 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.41E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.68 Log Koc: 1.783 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 = 0.500 (BCF = 3.162) log Kow used: 0.97 (expkow database) Volatilization from Water: Henry LC: 1.74E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 29.65 hours (1.235 days) Half-Life from Model Lake : 395.2 hours (16.46 days) Removal In Wastewater Treatment: Total removal: 2.83 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.67 7.46 1000 Water 41.3 208 1000 Soil 57 416 1000 Sediment 0.0774 1.87e+003 0 Persistence Time: 225 hr
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