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1-(5-Chloro-2-hydroxyphenyl)-1-octanone
CCCCCCCC(=O)c1cc(ccc1O)Cl
InChI=1S/C14H19ClO2/c1-2-3-4-5-6-7-13(16)12-10-11(15)8-9-14(12)17/h8-10,17H,2-7H2,1H3
OCEZARKMSZFANJ-UHFFFAOYSA-N
CSID:3140359, http://www.chemspider.com/Chemical-Structure.3140359.html (accessed 04:04, Jul 4, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.52 (Adapted Stein & Brown method) Melting Pt (deg C): 121.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-006 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 1.506 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-006 atm-m3/mole Group Method: 9.09E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.188E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -3.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6749 Biowin2 (Non-Linear Model) : 0.4194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7618 (weeks ) Biowin4 (Primary Survey Model) : 3.6014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4639 Biowin6 (MITI Non-Linear Model): 0.3166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4050 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): 0.00339 Pa (2.54E-005 mm Hg) Log Koa (Koawin est ): 9.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000886 Octanol/air (Koa) model: 0.000419 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.031 Mackay model : 0.0662 Octanol/air (Koa) model: 0.0324 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.9076 E-12 cm3/molecule-sec Half-Life = 0.537 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.447 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5101 Log Koc: 3.708 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 = 2.742 (BCF = 552.5) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 5.21E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 181 hours (7.541 days) Half-Life from Model Lake : 2108 hours (87.85 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.23 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.673 12.9 1000 Water 11.6 360 1000 Soil 46.4 720 1000 Sediment 41.3 3.24e+003 0 Persistence Time: 762 hr
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