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5-(Adamantan-1-yl)-2-ethylaniline
CCc1ccc(cc1N)C23CC4CC(C2)CC(C4)C3
InChI=1S/C18H25N/c1-2-15-3-4-16(8-17(15)19)18-9-12-5-13(10-18)7-14(6-12)11-18/h3-4,8,12-14H,2,5-7,9-11,19H2,1H3
RZNXNFOOKXUKLF-UHFFFAOYSA-N
CSID:4101110, http://www.chemspider.com/Chemical-Structure.4101110.html (accessed 14:23, May 4, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.81 (Adapted Stein & Brown method) Melting Pt (deg C): 130.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-006 (Modified Grain method) Subcooled liquid VP: 5.55E-005 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): 0.2829 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-006 atm-m3/mole Group Method: 1.65E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.714E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -3.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2629 Biowin2 (Non-Linear Model) : 0.0248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2128 (months ) Biowin4 (Primary Survey Model) : 3.1489 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0127 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8653 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): 0.0074 Pa (5.55E-005 mm Hg) Log Koa (Koawin est ): 9.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000405 Octanol/air (Koa) model: 0.000955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0144 Mackay model : 0.0314 Octanol/air (Koa) model: 0.071 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.4098 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.358E+004 Log Koc: 4.729 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 = 3.711 (BCF = 5141) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 1.65E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5672 hours (236.4 days) Half-Life from Model Lake : 6.202E+004 hours (2584 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.0161 1.16 1000 Water 4.11 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 53.4 1.3e+004 0 Persistence Time: 3.34e+003 hr
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