Heptyl benzoate
CCCCCCCOC(=O)c1ccccc1
InChI=1S/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
UMFTYCUYCNMERS-UHFFFAOYSA-N
CSID:73621, http://www.chemspider.com/Chemical-Structure.73621.html (accessed 22:53, Apr 16, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.23 (Adapted Stein & Brown method) Melting Pt (deg C): 52.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00108 (Modified Grain method) Subcooled liquid VP: 0.00193 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): 2.867 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-004 atm-m3/mole Group Method: 1.38E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.092E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -2.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0534 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1729 (weeks ) Biowin4 (Primary Survey Model) : 4.0328 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7384 Biowin6 (MITI Non-Linear Model): 0.8592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5076 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): 0.257 Pa (0.00193 mm Hg) Log Koa (Koawin est ): 6.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E-005 Octanol/air (Koa) model: 1.86E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000421 Mackay model : 0.000932 Octanol/air (Koa) model: 0.000149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4367 E-12 cm3/molecule-sec Half-Life = 1.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3052 Log Koc: 3.485 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 = 2.977 (BCF = 947.5) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 0.000138 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.812 hours Half-Life from Model Lake : 209.7 hours (8.737 days) Removal In Wastewater Treatment: Total removal: 70.03 percent Total biodegradation: 0.60 percent Total sludge adsorption: 67.63 percent Total to Air: 1.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.26 27.2 1000 Water 17 360 1000 Soil 69 720 1000 Sediment 11.8 3.24e+003 0 Persistence Time: 502 hr
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