4-Butyl-N,N-dimethylaniline
CCCCc1ccc(cc1)N(C)C
InChI=1S/C12H19N/c1-4-5-6-11-7-9-12(10-8-11)13(2)3/h7-10H,4-6H2,1-3H3
PJCNYQIIQZWBGS-UHFFFAOYSA-N
CSID:277494, http://www.chemspider.com/Chemical-Structure.277494.html (accessed 15:58, Dec 1, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.17 (Adapted Stein & Brown method) Melting Pt (deg C): 26.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0296 (Modified Grain method) Subcooled liquid VP: 0.0308 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): 14.95 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.619E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -2.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6210 Biowin2 (Non-Linear Model) : 0.6658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7761 (weeks ) Biowin4 (Primary Survey Model) : 3.5045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1771 Biowin6 (MITI Non-Linear Model): 0.1035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2467 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): 4.11 Pa (0.0308 mm Hg) Log Koa (Koawin est ): 6.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.31E-007 Octanol/air (Koa) model: 4.21E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.64E-005 Mackay model : 5.84E-005 Octanol/air (Koa) model: 3.37E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.4076 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.24E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 820.5 Log Koc: 2.914 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 = 2.527 (BCF = 336.7) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 0.000221 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.886 hours Half-Life from Model Lake : 165 hours (6.873 days) Removal In Wastewater Treatment: Total removal: 43.88 percent Total biodegradation: 0.37 percent Total sludge adsorption: 37.76 percent Total to Air: 5.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.172 1.24 1000 Water 18.3 360 1000 Soil 78 720 1000 Sediment 3.53 3.24e+003 0 Persistence Time: 440 hr
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