Cyclohexyl 2-{[3-(2-chlorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
CC(C(=O)OC1CCCCC1)Oc2ccc3c(c2)occ(c3=O)Oc4ccccc4Cl
InChI=1S/C24H23ClO6/c1-15(24(27)30-16-7-3-2-4-8-16)29-17-11-12-18-21(13-17)28-14-22(23(18)26)31-20-10-6-5-9-19(20)25/h5-6,9-16H,2-4,7-8H2,1H3
RBRIERAAOMUIQT-UHFFFAOYSA-N
CSID:2070308, http://www.chemspider.com/Chemical-Structure.2070308.html (accessed 18:20, Mar 28, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.43 (Adapted Stein & Brown method) Melting Pt (deg C): 227.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-011 (Modified Grain method) Subcooled liquid VP: 4.36E-009 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): 0.01254 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.007265 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 : 3.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.366E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -7.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9310 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9572 (months ) Biowin4 (Primary Survey Model) : 3.4815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5724 Biowin6 (MITI Non-Linear Model): 0.1995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7998 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): 5.81E-007 Pa (4.36E-009 mm Hg) Log Koa (Koawin est ): 13.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.0121 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.762E+004 Log Koc: 4.761 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.983E-002 L/mol-sec Kb Half-Life at pH 8: 268.895 days Kb Half-Life at pH 7: 7.362 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.076 (BCF = 1191) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 3.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.52E+006 hours (1.467E+005 days) Half-Life from Model Lake : 3.841E+007 hours (1.6E+006 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.0104 0.895 1000 Water 3.02 1.44e+003 1000 Soil 38.3 2.88e+003 1000 Sediment 58.7 1.3e+004 0 Persistence Time: 3.82e+003 hr
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