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Octadecyl phenylacetate
CCCCCCCCCCCCCCCCCCOC(=O)Cc1ccccc1
InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
WPOSPFVUWDXSSN-UHFFFAOYSA-N
CSID:489121, http://www.chemspider.com/Chemical-Structure.489121.html (accessed 21:12, May 15, 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) = 10.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.74 (Adapted Stein & Brown method) Melting Pt (deg C): 162.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-008 (Modified Grain method) Subcooled liquid VP: 6.63E-007 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): 4.46e-006 log Kow used: 10.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.613e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.970E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.43 (KowWin est) Log Kaw used: -1.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0279 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7260 (weeks-months) Biowin4 (Primary Survey Model) : 3.7214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7256 Biowin6 (MITI Non-Linear Model): 0.8248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6717 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): 8.84E-005 Pa (6.63E-007 mm Hg) Log Koa (Koawin est ): 11.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0339 Octanol/air (Koa) model: 0.0923 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.551 Mackay model : 0.731 Octanol/air (Koa) model: 0.881 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8736 E-12 cm3/molecule-sec Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.633E+006 Log Koc: 6.666 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.658E-002 L/mol-sec Kb Half-Life at pH 8: 104.757 days Kb Half-Life at pH 7: 2.868 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.43 (estimated) Volatilization from Water: Henry LC: 0.00175 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.671 hours Half-Life from Model Lake : 194.4 hours (8.102 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0984 9.21 1000 Water 1.83 900 1000 Soil 30.6 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 3.27e+003 hr
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