8-(1-Azepanylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methyl-4H-chromen-4-one
O=C2c3c(O/C(=C2/Oc1cc(cc(c1)C)C)C)c(c(O)cc3)CN4CCCCCC4
InChI=1S/C25H29NO4/c1-16-12-17(2)14-19(13-16)30-24-18(3)29-25-20(23(24)28)8-9-22(27)21(25)15-26-10-6-4-5-7-11-26/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3
GHCQANLUGHWYGZ-UHFFFAOYSA-N
CSID:5858209, http://www.chemspider.com/Chemical-Structure.5858209.html (accessed 08:09, Mar 29, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.92 (Adapted Stein & Brown method) Melting Pt (deg C): 233.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-012 (Modified Grain method) Subcooled liquid VP: 2.04E-010 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): 1.166 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.334E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -11.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8441 Biowin2 (Non-Linear Model) : 0.7513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8118 (months ) Biowin4 (Primary Survey Model) : 3.0064 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1745 Biowin6 (MITI Non-Linear Model): 0.0271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2216 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): 2.72E-008 Pa (2.04E-010 mm Hg) Log Koa (Koawin est ): 17.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 1.33E+005 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 = 340.7545 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.600 Min Ozone Reaction: OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.030 Min Reaction With Nitrate Radicals May Be Important! 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 : 2.418E+005 Log Koc: 5.384 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 = 2.933 (BCF = 856.6) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 2.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.048E+010 hours (1.687E+009 days) Half-Life from Model Lake : 4.416E+011 hours (1.84E+010 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.000499 0.423 1000 Water 2.99 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 44.4 1.3e+004 0 Persistence Time: 4.72e+003 hr
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