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2-Methyl-1-octyl-1H-indole
CCCCCCCCn1c(cc2c1cccc2)C
InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3
MOVCYDNEZZZSLV-UHFFFAOYSA-N
CSID:149243, http://www.chemspider.com/Chemical-Structure.149243.html (accessed 06:12, Apr 26, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.52 (Adapted Stein & Brown method) Melting Pt (deg C): 107.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method) Subcooled liquid VP: 0.000115 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): 0.06096 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.404E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -2.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7948 Biowin2 (Non-Linear Model) : 0.8780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8848 (weeks ) Biowin4 (Primary Survey Model) : 3.6971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4169 Biowin6 (MITI Non-Linear Model): 0.3619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2282 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): 0.0153 Pa (0.000115 mm Hg) Log Koa (Koawin est ): 8.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000196 Octanol/air (Koa) model: 0.000154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00702 Mackay model : 0.0154 Octanol/air (Koa) model: 0.0122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.6662 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.071E+005 Log Koc: 5.316 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 = 2.872 (BCF = 744.8) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 0.000152 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.601 hours Half-Life from Model Lake : 213.7 hours (8.906 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0548 1.22 1000 Water 4.84 360 1000 Soil 31.5 720 1000 Sediment 63.6 3.24e+003 0 Persistence Time: 1.1e+003 hr
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