7-(3,3-Dimethyl-2-oxobutoxy)-3,4-dimethyl-2H-chromen-2-one
Cc1c(c(=O)oc2c1ccc(c2)OCC(=O)C(C)(C)C)C
InChI=1S/C17H20O4/c1-10-11(2)16(19)21-14-8-12(6-7-13(10)14)20-9-15(18)17(3,4)5/h6-8H,9H2,1-5H3
TYGZHFIJBBBSDW-UHFFFAOYSA-N
CSID:747284, http://www.chemspider.com/Chemical-Structure.747284.html (accessed 12:15, Apr 18, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.68 (Adapted Stein & Brown method) Melting Pt (deg C): 150.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-007 (Modified Grain method) Subcooled liquid VP: 5.41E-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): 218.7 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 951.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.979E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -4.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2600 Biowin2 (Non-Linear Model) : 0.0684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4589 (weeks-months) Biowin4 (Primary Survey Model) : 3.4753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4549 Biowin6 (MITI Non-Linear Model): 0.1659 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5679 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): 0.000721 Pa (5.41E-006 mm Hg) Log Koa (Koawin est ): 6.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00416 Octanol/air (Koa) model: 1.3E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.131 Mackay model : 0.25 Octanol/air (Koa) model: 0.000104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.8241 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.640 Min Ozone Reaction: OVERALL Ozone Rate Constant = 38.272499 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.118 Min Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.17 Log Koc: 1.742 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 = 0.938 (BCF = 8.673) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 6.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1595 hours (66.46 days) Half-Life from Model Lake : 1.754E+004 hours (730.9 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0252 0.416 1000 Water 28.8 900 1000 Soil 71.1 1.8e+003 1000 Sediment 0.131 8.1e+003 0 Persistence Time: 829 hr
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