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2-Chlorophenyl octanoate
CCCCCCCC(=O)Oc1ccccc1Cl
InChI=1S/C14H19ClO2/c1-2-3-4-5-6-11-14(16)17-13-10-8-7-9-12(13)15/h7-10H,2-6,11H2,1H3
RQRIMGLIBRNVRC-UHFFFAOYSA-N
CSID:200435, http://www.chemspider.com/Chemical-Structure.200435.html (accessed 18:51, Jul 6, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.69 (Adapted Stein & Brown method) Melting Pt (deg C): 80.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000173 (Modified Grain method) Subcooled liquid VP: 0.00058 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): 0.8375 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.924E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -1.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7265 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8681 (weeks ) Biowin4 (Primary Survey Model) : 3.8129 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6339 Biowin6 (MITI Non-Linear Model): 0.6166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0174 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): 0.0773 Pa (0.00058 mm Hg) Log Koa (Koawin est ): 7.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E-005 Octanol/air (Koa) model: 3.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.00309 Octanol/air (Koa) model: 0.000277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3319 E-12 cm3/molecule-sec Half-Life = 1.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4943 Log Koc: 3.694 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.772E-001 L/mol-sec Kb Half-Life at pH 8: 11.846 days Kb Half-Life at pH 7: 118.463 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.289 (BCF = 1947) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 0.000263 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.182 hours Half-Life from Model Lake : 190.4 hours (7.932 days) Removal In Wastewater Treatment: Total removal: 83.15 percent Total biodegradation: 0.69 percent Total sludge adsorption: 81.00 percent Total to Air: 1.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.3 30.8 1000 Water 13.4 360 1000 Soil 62 720 1000 Sediment 22.4 3.24e+003 0 Persistence Time: 560 hr
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