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8-Methylnonyl 3,5,5-trimethylhexanoate
CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI=1S/C19H38O2/c1-16(2)12-10-8-7-9-11-13-21-18(20)14-17(3)15-19(4,5)6/h16-17H,7-15H2,1-6H3
KJMXWSCWFWQVEK-UHFFFAOYSA-N
CSID:91241, http://www.chemspider.com/Chemical-Structure.91241.html (accessed 15:12, Apr 26, 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) = 7.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.79 (Adapted Stein & Brown method) Melting Pt (deg C): 59.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000289 (Modified Grain method) Subcooled liquid VP: 0.000609 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): 0.001946 log Kow used: 7.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-002 atm-m3/mole Group Method: 4.88E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.833E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.97 (KowWin est) Log Kaw used: -0.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5957 Biowin2 (Non-Linear Model) : 0.7551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4676 (weeks-months) Biowin4 (Primary Survey Model) : 3.4926 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5813 Biowin6 (MITI Non-Linear Model): 0.6308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0985 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): 0.0812 Pa (0.000609 mm Hg) Log Koa (Koawin est ): 8.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E-005 Octanol/air (Koa) model: 3.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00133 Mackay model : 0.00295 Octanol/air (Koa) model: 0.00274 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4105 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.981E+004 Log Koc: 4.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec Kb Half-Life at pH 8: 1.536 years Kb Half-Life at pH 7: 15.360 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.978 (BCF = 94.96) log Kow used: 7.97 (estimated) Volatilization from Water: Henry LC: 0.0488 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.784 hours Half-Life from Model Lake : 164.3 hours (6.847 days) Removal In Wastewater Treatment: Total removal: 94.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.91 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.183 13.9 1000 Water 1.92 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.08e+003 hr
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