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6-({[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)hexanoic acid
CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCCCC(=O)O
InChI=1S/C22H29NO6/c1-3-4-8-16-13-21(27)29-22-15(2)18(11-10-17(16)22)28-14-19(24)23-12-7-5-6-9-20(25)26/h10-11,13H,3-9,12,14H2,1-2H3,(H,23,24)(H,25,26)
FLVDHXIGPBNNIW-UHFFFAOYSA-N
CSID:2981698, http://www.chemspider.com/Chemical-Structure.2981698.html (accessed 12:49, Jun 14, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.10 (Adapted Stein & Brown method) Melting Pt (deg C): 271.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-014 (Modified Grain method) Subcooled liquid VP: 1.44E-011 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): 0.5741 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.543E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -14.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3075 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9235 (weeks ) Biowin4 (Primary Survey Model) : 4.3632 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8678 Biowin6 (MITI Non-Linear Model): 0.7555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0053 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.92E-009 Pa (1.44E-011 mm Hg) Log Koa (Koawin est ): 18.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+003 Octanol/air (Koa) model: 1.45E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.0929 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.603 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2428 Log Koc: 3.385 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 = 0.500 (BCF = 3.162) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 9.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+013 hours (5.403E+011 days) Half-Life from Model Lake : 1.415E+014 hours (5.894E+012 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.000179 1.24 1000 Water 15.1 360 1000 Soil 80.8 720 1000 Sediment 4.06 3.24e+003 0 Persistence Time: 812 hr
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