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Octyl 2-hexyldecanoate
CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCC
InChI=1S/C24H48O2/c1-4-7-10-13-15-18-21-23(20-17-12-9-6-3)24(25)26-22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3
BMEOCUNQVBHWRZ-UHFFFAOYSA-N
CSID:2289469, http://www.chemspider.com/Chemical-Structure.2289469.html (accessed 04:43, May 8, 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) = 10.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.01 (Adapted Stein & Brown method) Melting Pt (deg C): 117.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-006 (Modified Grain method) Subcooled liquid VP: 8.31E-006 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): 4.127e-006 log Kow used: 10.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9646e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-002 atm-m3/mole Group Method: 2.45E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.199E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.61 (KowWin est) Log Kaw used: 0.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0715 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4197 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3520 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8486 Biowin6 (MITI Non-Linear Model): 0.9204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1440 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): 0.00111 Pa (8.31E-006 mm Hg) Log Koa (Koawin est ): 10.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00271 Octanol/air (Koa) model: 0.00363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0891 Mackay model : 0.178 Octanol/air (Koa) model: 0.225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8920 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.252E+006 Log Koc: 6.097 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.573E-004 L/mol-sec Kb Half-Life at pH 8: 39.409 years Kb Half-Life at pH 7: 394.087 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.61 (estimated) Volatilization from Water: Henry LC: 0.245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.964 hours Half-Life from Model Lake : 182.4 hours (7.601 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.555 9.2 1000 Water 5.63 208 1000 Soil 30.3 416 1000 Sediment 63.5 1.87e+003 0 Persistence Time: 680 hr
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