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Cyclohexyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
COc1ccccc1c2coc3cc(ccc3c2=O)OCC(=O)OC4CCCCC4
InChI=1S/C24H24O6/c1-27-21-10-6-5-9-18(21)20-14-29-22-13-17(11-12-19(22)24(20)26)28-15-23(25)30-16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8,15H2,1H3
NYILRODXDWYEMV-UHFFFAOYSA-N
CSID:999858, http://www.chemspider.com/Chemical-Structure.999858.html (accessed 05:44, Jul 8, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.31 (Adapted Stein & Brown method) Melting Pt (deg C): 219.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-011 (Modified Grain method) Subcooled liquid VP: 1.12E-008 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): 0.5987 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.375E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -9.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1713 Biowin2 (Non-Linear Model) : 0.0224 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3388 (weeks-months) Biowin4 (Primary Survey Model) : 3.5228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3752 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0105 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): 1.49E-006 Pa (1.12E-008 mm Hg) Log Koa (Koawin est ): 13.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01 Octanol/air (Koa) model: 5.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.2630 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.390 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.325000 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.348 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 294.3 Log Koc: 2.469 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.369E-001 L/mol-sec Kb Half-Life at pH 8: 14.941 days Kb Half-Life at pH 7: 149.411 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.597 (BCF = 395.1) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.829E+007 hours (2.429E+006 days) Half-Life from Model Lake : 6.359E+008 hours (2.65E+007 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0108 0.777 1000 Water 12.4 900 1000 Soil 82 1.8e+003 1000 Sediment 5.62 8.1e+003 0 Persistence Time: 1.57e+003 hr
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