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8-Methylnonyl benzoate
CC(C)CCCCCCCOC(=O)c1ccccc1
InChI=1S/C17H26O2/c1-15(2)11-7-4-3-5-10-14-19-17(18)16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3
HNDYULRADYGBDU-UHFFFAOYSA-N
CSID:2336580, http://www.chemspider.com/Chemical-Structure.2336580.html (accessed 23:30, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.80 (Adapted Stein & Brown method) Melting Pt (deg C): 71.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000123 (Modified Grain method) Subcooled liquid VP: 0.000336 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): 0.1075 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-004 atm-m3/mole Group Method: 4.66E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.950E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -1.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9249 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7815 (weeks ) Biowin4 (Primary Survey Model) : 3.7030 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6124 Biowin6 (MITI Non-Linear Model): 0.7197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6059 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): 0.0448 Pa (0.000336 mm Hg) Log Koa (Koawin est ): 7.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7E-005 Octanol/air (Koa) model: 2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00241 Mackay model : 0.00533 Octanol/air (Koa) model: 0.00159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6675 E-12 cm3/molecule-sec Half-Life = 0.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.391 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.605E+004 Log Koc: 4.205 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.554 (BCF = 358.5) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.688 hours Half-Life from Model Lake : 176.1 hours (7.336 days) Removal In Wastewater Treatment: Total removal: 92.80 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.76 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.87 18.8 1000 Water 6.15 360 1000 Soil 37.4 720 1000 Sediment 55.6 3.24e+003 0 Persistence Time: 928 hr
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