Octyl benzoate
CCCCCCCCOC(=O)c1ccccc1
InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
VECVSKFWRQYTAL-UHFFFAOYSA-N
CSID:60117, http://www.chemspider.com/Chemical-Structure.60117.html (accessed 00:50, Apr 17, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.45 (Adapted Stein & Brown method) Melting Pt (deg C): 62.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000406 (Modified Grain method) Subcooled liquid VP: 0.000903 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): 0.9178 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-004 atm-m3/mole Group Method: 1.94E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.364E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -1.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0467 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1419 (weeks ) Biowin4 (Primary Survey Model) : 4.0126 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7461 Biowin6 (MITI Non-Linear Model): 0.8622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5336 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): 0.12 Pa (0.000903 mm Hg) Log Koa (Koawin est ): 7.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E-005 Octanol/air (Koa) model: 4.44E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000899 Mackay model : 0.00199 Octanol/air (Koa) model: 0.000355 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8498 E-12 cm3/molecule-sec Half-Life = 0.986 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.830 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5629 Log Koc: 3.750 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec Kb Half-Life at pH 8: 1.539 years Kb Half-Life at pH 7: 15.388 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.355 (BCF = 226.3) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 0.000194 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.182 hours Half-Life from Model Lake : 195.8 hours (8.158 days) Removal In Wastewater Treatment: Total removal: 84.89 percent Total biodegradation: 0.71 percent Total sludge adsorption: 83.25 percent Total to Air: 0.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.75 23.7 1000 Water 13 360 1000 Soil 58.9 720 1000 Sediment 26.3 3.24e+003 0 Persistence Time: 588 hr
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