1-(2,4-Dihydroxyphenyl)-1-hexanone
CCCCCC(=O)c1ccc(cc1O)O
InChI=1S/C12H16O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h6-8,13,15H,2-5H2,1H3
SKUFHZAEFGZSQK-UHFFFAOYSA-N
CSID:69061, http://www.chemspider.com/Chemical-Structure.69061.html (accessed 20:33, Mar 28, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.46 (Adapted Stein & Brown method) Melting Pt (deg C): 122.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-006 (Modified Grain method) MP (exp database): 57 deg C BP (exp database): 343 deg C Subcooled liquid VP: 1.69E-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): 169.1 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-010 atm-m3/mole Group Method: 6.58E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.386E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -7.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9953 Biowin2 (Non-Linear Model) : 0.9630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1276 (weeks ) Biowin4 (Primary Survey Model) : 3.8735 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5615 Biowin6 (MITI Non-Linear Model): 0.6039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0260 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): 0.00225 Pa (1.69E-005 mm Hg) Log Koa (Koawin est ): 11.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00133 Octanol/air (Koa) model: 0.0407 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0459 Mackay model : 0.0963 Octanol/air (Koa) model: 0.765 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.3512 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1500 Log Koc: 3.176 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 = 1.120 (BCF = 13.18) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.036E+006 hours (8.483E+004 days) Half-Life from Model Lake : 2.221E+007 hours (9.254E+005 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.0069 1.23 1000 Water 16.7 360 1000 Soil 82.7 720 1000 Sediment 0.668 3.24e+003 0 Persistence Time: 755 hr
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