6-Methylheptyl (4-chloro-2-methylphenoxy)acetate
Cc1cc(ccc1OCC(=O)OCCCCCC(C)C)Cl
InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3
PDIYKJRLQHHRAG-UHFFFAOYSA-N
CSID:30942, http://www.chemspider.com/Chemical-Structure.30942.html (accessed 09:51, Apr 18, 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) = 6.17 Log Kow (Exper. database match) = 6.70 Exper. Ref: Krawchuk,BP & Webster,GRB (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.06 (Adapted Stein & Brown method) Melting Pt (deg C): 112.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-006 (Modified Grain method) Subcooled liquid VP: 6.11E-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): 0.01959 log Kow used: 6.70 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-005 atm-m3/mole Group Method: 3.54E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.771E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (exp database) Log Kaw used: -2.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7770 Biowin2 (Non-Linear Model) : 0.9694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3085 (weeks-months) Biowin4 (Primary Survey Model) : 3.4686 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6393 Biowin6 (MITI Non-Linear Model): 0.5567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0434 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): 0.00815 Pa (6.11E-005 mm Hg) Log Koa (Koawin est ): 9.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000368 Octanol/air (Koa) model: 0.000944 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0131 Mackay model : 0.0286 Octanol/air (Koa) model: 0.0702 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8099 E-12 cm3/molecule-sec Half-Life = 0.540 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.479 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9576 Log Koc: 3.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.569E+000 L/mol-sec Kb Half-Life at pH 8: 2.248 days Kb Half-Life at pH 7: 22.479 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.459 (BCF = 2.877e+004) log Kow used: 6.70 (expkow database) Volatilization from Water: Henry LC: 3.19E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 34.27 hours (1.428 days) Half-Life from Model Lake : 522.1 hours (21.76 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.87 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.18 13 1000 Water 2.38 900 1000 Soil 29.9 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 2.92e+003 hr
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