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3,4,8-Trimethyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one
Cc1c(c(=O)oc2c1ccc(c2C)OC(C)C(=O)C)C
InChI=1S/C16H18O4/c1-8-9(2)16(18)20-15-10(3)14(7-6-13(8)15)19-12(5)11(4)17/h6-7,12H,1-5H3
UEFZSBYJVIWXML-UHFFFAOYSA-N
CSID:2731075, http://www.chemspider.com/Chemical-Structure.2731075.html (accessed 09:11, May 10, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.08 (Adapted Stein & Brown method) Melting Pt (deg C): 145.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-007 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 40 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.420E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -6.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9845 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5777 (weeks-months) Biowin4 (Primary Survey Model) : 3.6673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5616 Biowin6 (MITI Non-Linear Model): 0.4339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2527 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): 0.000833 Pa (6.25E-006 mm Hg) Log Koa (Koawin est ): 9.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0036 Octanol/air (Koa) model: 0.00105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.0773 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.9759 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.735 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): 0.169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.8 Log Koc: 2.382 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 = 1.676 (BCF = 47.42) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 7.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.375E+005 hours (5731 days) Half-Life from Model Lake : 1.501E+006 hours (6.253E+004 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0109 0.285 1000 Water 18 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.503 8.1e+003 0 Persistence Time: 1.11e+003 hr
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