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3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate
CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c3ccc4c(c3)OCCCO4
InChI=1S/C23H22O6/c1-3-5-16-10-17-21(12-20(16)29-14(2)24)28-13-18(23(17)25)15-6-7-19-22(11-15)27-9-4-8-26-19/h6-7,10-13H,3-5,8-9H2,1-2H3
QYYKRSNBZBBFPD-UHFFFAOYSA-N
CSID:852872, http://www.chemspider.com/Chemical-Structure.852872.html (accessed 09:11, Apr 23, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.36 (Adapted Stein & Brown method) Melting Pt (deg C): 217.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-010 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 1.923 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4124 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 : 9.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.347E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -8.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2326 Biowin2 (Non-Linear Model) : 0.0475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2950 (weeks-months) Biowin4 (Primary Survey Model) : 3.4745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2933 Biowin6 (MITI Non-Linear Model): 0.0446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8204 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 12.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 0.385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.4616 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.461 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.060000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.539 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143 Log Koc: 2.155 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.135E+000 L/mol-sec Kb Half-Life at pH 8: 1.124 days Kb Half-Life at pH 7: 11.243 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.378 (BCF = 23.89) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 9.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.211E+007 hours (5.047E+005 days) Half-Life from Model Lake : 1.321E+008 hours (5.506E+006 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.0205 0.715 1000 Water 15.3 900 1000 Soil 82.4 1.8e+003 1000 Sediment 2.21 8.1e+003 0 Persistence Time: 1.26e+003 hr
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