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3-Hexyl-4-methyl-7-(2-oxopropoxy)-2H-chromen-2-one
CCCCCCc1c(c2ccc(cc2oc1=O)OCC(=O)C)C
InChI=1S/C19H24O4/c1-4-5-6-7-8-17-14(3)16-10-9-15(22-12-13(2)20)11-18(16)23-19(17)21/h9-11H,4-8,12H2,1-3H3
JMTXHWCMBVTKGG-UHFFFAOYSA-N
CSID:1441467, http://www.chemspider.com/Chemical-Structure.1441467.html (accessed 18:46, May 16, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.90 (Adapted Stein & Brown method) Melting Pt (deg C): 172.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-008 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 1.215 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.962E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -6.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0183 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8579 (weeks ) Biowin4 (Primary Survey Model) : 3.9442 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7499 Biowin6 (MITI Non-Linear Model): 0.7290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1073 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): 7.83E-005 Pa (5.87E-007 mm Hg) Log Koa (Koawin est ): 10.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0383 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.581 Mackay model : 0.754 Octanol/air (Koa) model: 0.48 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.5658 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.819 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1929 Log Koc: 3.285 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 = 2.824 (BCF = 666.4) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.26E+004 hours (2192 days) Half-Life from Model Lake : 5.74E+005 hours (2.392E+004 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0259 0.286 1000 Water 21.4 360 1000 Soil 68.8 720 1000 Sediment 9.78 3.24e+003 0 Persistence Time: 515 hr
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