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2-[(4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
CCCCc1cc(=O)oc2c1cc(c(c2)OC(C)C(=O)O)Cl
InChI=1S/C16H17ClO5/c1-3-4-5-10-6-15(18)22-13-8-14(12(17)7-11(10)13)21-9(2)16(19)20/h6-9H,3-5H2,1-2H3,(H,19,20)
IXAQVAQOTRZLND-UHFFFAOYSA-N
CSID:2052415, http://www.chemspider.com/Chemical-Structure.2052415.html (accessed 17:45, Jun 1, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.95 (Adapted Stein & Brown method) Melting Pt (deg C): 197.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 1.32E-007 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): 9.582 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.830E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -8.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8977 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0199 (weeks ) Biowin4 (Primary Survey Model) : 4.1746 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5933 Biowin6 (MITI Non-Linear Model): 0.3387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1413 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): 1.76E-005 Pa (1.32E-007 mm Hg) Log Koa (Koawin est ): 12.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.17 Octanol/air (Koa) model: 0.655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.86 Mackay model : 0.932 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.9435 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.570 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): 0.896 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 288.1 Log Koc: 2.460 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: 3.93 (estimated) Volatilization from Water: Henry LC: 7.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+007 hours (5.629E+005 days) Half-Life from Model Lake : 1.474E+008 hours (6.141E+006 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.012 1.45 1000 Water 16.4 360 1000 Soil 81.8 720 1000 Sediment 1.8 3.24e+003 0 Persistence Time: 752 hr
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