Isobutyl 10-undecenoate
CC(C)COC(=O)CCCCCCCCC=C
InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3
YXJSBTYPYXKWDB-UHFFFAOYSA-N
CSID:71774, http://www.chemspider.com/Chemical-Structure.71774.html (accessed 13:06, Mar 28, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.20 (Adapted Stein & Brown method) Melting Pt (deg C): 21.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00405 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1798 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-003 atm-m3/mole Group Method: 2.68E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.125E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -0.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8073 Biowin2 (Non-Linear Model) : 0.9753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8082 (weeks ) Biowin4 (Primary Survey Model) : 3.7299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7542 Biowin6 (MITI Non-Linear Model): 0.8724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6963 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): 0.54 Pa (0.00405 mm Hg) Log Koa (Koawin est ): 6.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.56E-006 Octanol/air (Koa) model: 1.76E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000201 Mackay model : 0.000444 Octanol/air (Koa) model: 0.000141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8421 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.143 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4523 Log Koc: 3.655 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec Kb Half-Life at pH 8: 1.414 years Kb Half-Life at pH 7: 14.145 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.463 (BCF = 290.7) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.921 hours Half-Life from Model Lake : 151 hours (6.29 days) Removal In Wastewater Treatment: Total removal: 92.71 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.24 percent Total to Air: 1.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.321 4.93 1000 Water 6.56 360 1000 Soil 41.3 720 1000 Sediment 51.8 3.24e+003 0 Persistence Time: 837 hr
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