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7-(Hexyloxy)-3-(3-methylphenoxy)-4H-chromen-4-one
CCCCCCOc1ccc2c(c1)occ(c2=O)Oc3cccc(c3)C
InChI=1S/C22H24O4/c1-3-4-5-6-12-24-17-10-11-19-20(14-17)25-15-21(22(19)23)26-18-9-7-8-16(2)13-18/h7-11,13-15H,3-6,12H2,1-2H3
AEDODDLJGFSCMN-UHFFFAOYSA-N
CSID:1273120, http://www.chemspider.com/Chemical-Structure.1273120.html (accessed 06:26, Jun 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.77 (Adapted Stein & Brown method) Melting Pt (deg C): 189.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-009 (Modified Grain method) Subcooled liquid VP: 2.65E-007 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): 0.139 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96824 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 : 2.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.675E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -4.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1869 Biowin2 (Non-Linear Model) : 0.0096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5459 (weeks-months) Biowin4 (Primary Survey Model) : 3.5752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3261 Biowin6 (MITI Non-Linear Model): 0.0667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2072 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): 3.53E-005 Pa (2.65E-007 mm Hg) Log Koa (Koawin est ): 10.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0849 Octanol/air (Koa) model: 0.00583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.754 Mackay model : 0.872 Octanol/air (Koa) model: 0.318 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.1340 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.993 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 Hrs Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 528.8 Log Koc: 2.723 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 = 3.479 (BCF = 3010) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 2.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3970 hours (165.4 days) Half-Life from Model Lake : 4.347E+004 hours (1811 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.0184 0.722 1000 Water 7.79 900 1000 Soil 48.7 1.8e+003 1000 Sediment 43.5 8.1e+003 0 Persistence Time: 1.82e+003 hr
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