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4-(Heptyloxy)aniline
CCCCCCCOc1ccc(cc1)N
InChI=1S/C13H21NO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11,14H2,1H3
LTGYTOOKQWFTQG-UHFFFAOYSA-N
CSID:125610, http://www.chemspider.com/Chemical-Structure.125610.html (accessed 07:07, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.58 (Adapted Stein & Brown method) Melting Pt (deg C): 90.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000152 (Modified Grain method) Subcooled liquid VP: 0.00065 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): 12.56 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-007 atm-m3/mole Group Method: 1.34E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.301E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -4.598 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6554 Biowin2 (Non-Linear Model) : 0.9046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8463 (weeks ) Biowin4 (Primary Survey Model) : 3.7864 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4627 Biowin6 (MITI Non-Linear Model): 0.4290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1132 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): 0.0867 Pa (0.00065 mm Hg) Log Koa (Koawin est ): 8.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E-005 Octanol/air (Koa) model: 0.000122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00125 Mackay model : 0.00276 Octanol/air (Koa) model: 0.0097 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.6990 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1255 Log Koc: 3.099 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 = 2.460 (BCF = 288.2) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 64.38 hours (2.683 days) Half-Life from Model Lake : 823.1 hours (34.29 days) Removal In Wastewater Treatment: Total removal: 35.21 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.38 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.24 2.34 1000 Water 22.9 360 1000 Soil 73.2 720 1000 Sediment 3.63 3.24e+003 0 Persistence Time: 472 hr
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