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- Double-bond stereo
(9Z)-9-Octadecen-1-yl 3-methylbutanoate
CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)C
InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-
LOCNAPVACGRDIV-QXMHVHEDSA-N
CSID:4941617, http://www.chemspider.com/Chemical-Structure.4941617.html (accessed 13:06, Apr 25, 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) = 9.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.98 (Adapted Stein & Brown method) Melting Pt (deg C): 106.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-006 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 2.071e-005 log Kow used: 9.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6175e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-002 atm-m3/mole Group Method: 3.54E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.615E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.91 (KowWin est) Log Kaw used: 0.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8623 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8585 (weeks ) Biowin4 (Primary Survey Model) : 3.8370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7605 Biowin6 (MITI Non-Linear Model): 0.8429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5544 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): 0.00173 Pa (1.3E-005 mm Hg) Log Koa (Koawin est ): 9.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00173 Octanol/air (Koa) model: 0.00109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0588 Mackay model : 0.122 Octanol/air (Koa) model: 0.0805 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4723 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.0723 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.457 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.057E+005 Log Koc: 5.782 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec Kb Half-Life at pH 8: 3.448 years Kb Half-Life at pH 7: 34.482 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.91 (estimated) Volatilization from Water: Henry LC: 0.0354 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.947 hours Half-Life from Model Lake : 178.7 hours (7.446 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 0.0483 1.27 1000 Water 3.74 360 1000 Soil 28 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
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