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1-[(4-Butoxy-3-methylphenyl)sulfonyl]azepane
CCCCOc1ccc(cc1C)S(=O)(=O)N2CCCCCC2
InChI=1S/C17H27NO3S/c1-3-4-13-21-17-10-9-16(14-15(17)2)22(19,20)18-11-7-5-6-8-12-18/h9-10,14H,3-8,11-13H2,1-2H3
VZPRCWGVPGJZIA-UHFFFAOYSA-N
CSID:17578859, http://www.chemspider.com/Chemical-Structure.17578859.html (accessed 07:15, Apr 24, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.54 (Adapted Stein & Brown method) Melting Pt (deg C): 173.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-008 (Modified Grain method) Subcooled liquid VP: 1.41E-006 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): 0.4659 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.787E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -4.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8876 Biowin2 (Non-Linear Model) : 0.9550 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6453 (weeks-months) Biowin4 (Primary Survey Model) : 3.6558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2722 Biowin6 (MITI Non-Linear Model): 0.1041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6834 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): 0.000188 Pa (1.41E-006 mm Hg) Log Koa (Koawin est ): 9.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.016 Octanol/air (Koa) model: 0.00141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.366 Mackay model : 0.561 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.1369 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.844 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.774E+004 Log Koc: 4.443 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 = 3.151 (BCF = 1415) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 4.26E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2481 hours (103.4 days) Half-Life from Model Lake : 2.722E+004 hours (1134 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.149 5.69 1000 Water 11.1 900 1000 Soil 63.2 1.8e+003 1000 Sediment 25.5 8.1e+003 0 Persistence Time: 1.5e+003 hr
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