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4-[6-(2-Chloro-4-methoxyphenoxy)hexyl]-3,5-heptanedione
CCC(=O)C(CCCCCCOc1ccc(cc1Cl)OC)C(=O)CC
InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
DIXRMZGIJNJUGL-UHFFFAOYSA-N
CSID:38124, http://www.chemspider.com/Chemical-Structure.38124.html (accessed 00:00, Jun 27, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.08 (Adapted Stein & Brown method) Melting Pt (deg C): 160.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-008 (Modified Grain method) Subcooled liquid VP: 1.53E-006 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): 0.04577 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.596E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -8.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6670 Biowin2 (Non-Linear Model) : 0.3419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0161 (months ) Biowin4 (Primary Survey Model) : 3.2600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6173 Biowin6 (MITI Non-Linear Model): 0.4314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4769 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): 0.000204 Pa (1.53E-006 mm Hg) Log Koa (Koawin est ): 14.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0147 Octanol/air (Koa) model: 72.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.347 Mackay model : 0.541 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4670 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.426 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1726 Log Koc: 3.237 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 = 3.823 (BCF = 6657) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 6.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+007 hours (7.681E+005 days) Half-Life from Model Lake : 2.011E+008 hours (8.379E+006 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.000275 6.85 1000 Water 2.74 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 44.7 1.3e+004 0 Persistence Time: 4.99e+003 hr
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