Butyl [(2-oxo-2H-chromen-7-yl)oxy]acetate
CCCCOC(=O)COc1ccc2ccc(=O)oc2c1
InChI=1S/C15H16O5/c1-2-3-8-18-15(17)10-19-12-6-4-11-5-7-14(16)20-13(11)9-12/h4-7,9H,2-3,8,10H2,1H3
UBNWYXCWVCOIBL-UHFFFAOYSA-N
CSID:1289497, http://www.chemspider.com/Chemical-Structure.1289497.html (accessed 01:27, Apr 19, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.57 (Adapted Stein & Brown method) Melting Pt (deg C): 137.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-007 (Modified Grain method) Subcooled liquid VP: 7.61E-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): 1434 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 537.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.99E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.425E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -4.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7254 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1587 (weeks ) Biowin4 (Primary Survey Model) : 4.1664 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8081 Biowin6 (MITI Non-Linear Model): 0.7711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2616 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): 0.00101 Pa (7.61E-006 mm Hg) Log Koa (Koawin est ): 5.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00296 Octanol/air (Koa) model: 1.19E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0965 Mackay model : 0.191 Octanol/air (Koa) model: 9.51E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.6763 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 Hrs Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.25 Log Koc: 1.674 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 = 0.264 (BCF = 1.837) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 8.99E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1084 hours (45.18 days) Half-Life from Model Lake : 1.197E+004 hours (498.6 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.125 0.897 1000 Water 41.8 360 1000 Soil 58 720 1000 Sediment 0.0893 3.24e+003 0 Persistence Time: 363 hr
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