1-(4-Methoxyphenyl)-1-undecanone
O=C(c1ccc(OC)cc1)CCCCCCCCCC CopyCopied
InChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-10-11-18(19)16-12-14-17(20-2)15-13-16/h12-15H,3-11H2,1-2H3 CopyCopied
VXTXWJDHMFLOGX-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1-(4-methoxyphenyl)undecan-1-one
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.46 (Adapted Stein & Brown method) Melting Pt (deg C): 113.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.94E-006 (Modified Grain method) Subcooled liquid VP: 7.45E-005 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): 0.08959 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.097737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.43E-006 atm-m3/mole Group Method: 1.99E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.035E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -3.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8631 Biowin2 (Non-Linear Model) : 0.9383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8061 (weeks ) Biowin4 (Primary Survey Model) : 3.7729 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6812 Biowin6 (MITI Non-Linear Model): 0.7478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0025 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00993 Pa (7.45E-005 mm Hg) Log Koa (Koawin est ): 9.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000302 Octanol/air (Koa) model: 0.00119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0108 Mackay model : 0.0236 Octanol/air (Koa) model: 0.0872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5689 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8508 Log Koc: 3.930 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 = 1.714 (BCF = 51.8) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 0.000199 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.588 hours Half-Life from Model Lake : 211.3 hours (8.803 days) Removal In Wastewater Treatment: Total removal: 92.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.88 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.362 7.22 1000 Water 6.28 360 1000 Soil 36.6 720 1000 Sediment 56.8 3.24e+003 0 Persistence Time: 950 hr
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