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4-Methyl-2-oxo-7-pentyl-2H-chromen-5-olate
CCCCCc1cc(c2c(cc(=O)oc2c1)C)[O-]
InChI=1S/C15H18O3/c1-3-4-5-6-11-8-12(16)15-10(2)7-14(17)18-13(15)9-11/h7-9,16H,3-6H2,1-2H3/p-1
JNQRCHFZDNUMRU-UHFFFAOYSA-M
CSID:13126362, http://www.chemspider.com/Chemical-Structure.13126362.html (accessed 10:03, May 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.59 (Adapted Stein & Brown method) Melting Pt (deg C): 148.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.92E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 30.21 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.569E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -6.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0834 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0749 (weeks ) Biowin4 (Primary Survey Model) : 3.9616 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5033 Biowin6 (MITI Non-Linear Model): 0.4554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3036 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 10.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.0191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2792 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7842 Log Koc: 3.894 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 = 2.451 (BCF = 282.2) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.368E+005 hours (9868 days) Half-Life from Model Lake : 2.584E+006 hours (1.077E+005 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.0519 1.05 1000 Water 19.6 360 1000 Soil 77.3 720 1000 Sediment 3.03 3.24e+003 0 Persistence Time: 599 hr
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