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3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-7-[(2,5-dimethylbenzyl)oxy]-2-methyl-6-propyl-4H-chromen-4-one
CCCc1cc2c(cc1OCc3cc(ccc3C)C)oc(c(c2=O)c4ccc5c(c4)OCCCO5)C
InChI=1S/C31H32O5/c1-5-7-22-15-25-28(17-27(22)35-18-24-14-19(2)8-9-20(24)3)36-21(4)30(31(25)32)23-10-11-26-29(16-23)34-13-6-12-33-26/h8-11,14-17H,5-7,12-13,18H2,1-4H3
DVBXOYXQXQZVGT-UHFFFAOYSA-N
CSID:3817940, http://www.chemspider.com/Chemical-Structure.3817940.html (accessed 04:54, Jul 6, 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) = 7.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.60 (Adapted Stein & Brown method) Melting Pt (deg C): 260.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-013 (Modified Grain method) Subcooled liquid VP: 5.94E-011 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): 0.0002772 log Kow used: 7.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0005148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.588E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.62 (KowWin est) Log Kaw used: -8.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2568 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7477 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0555 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0778 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7779 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): 7.92E-009 Pa (5.94E-011 mm Hg) Log Koa (Koawin est ): 16.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 379 Octanol/air (Koa) model: 3.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 490.7663 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.692 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.872499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.530 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.138E+004 Log Koc: 4.617 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 = 3.115 (BCF = 1304) log Kow used: 7.62 (estimated) Volatilization from Water: Henry LC: 7.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.77E+007 hours (7.377E+005 days) Half-Life from Model Lake : 1.931E+008 hours (8.047E+006 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00191 0.433 1000 Water 0.771 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.06e+004 hr
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