Dodecyl benzoate
CCCCCCCCCCCCOC(=O)c1ccccc1
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
DLAHAXOYRFRPFQ-UHFFFAOYSA-N
CSID:68687, http://www.chemspider.com/Chemical-Structure.68687.html (accessed 10:12, Apr 19, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.52 (Adapted Stein & Brown method) Melting Pt (deg C): 99.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-005 (Modified Grain method) Subcooled liquid VP: 6.29E-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): 0.009331 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-004 atm-m3/mole Group Method: 7.73E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.915E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -1.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0200 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0179 (weeks ) Biowin4 (Primary Survey Model) : 3.9316 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7769 Biowin6 (MITI Non-Linear Model): 0.8734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6376 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): 0.00839 Pa (6.29E-005 mm Hg) Log Koa (Koawin est ): 8.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000358 Octanol/air (Koa) model: 0.00013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.0278 Octanol/air (Koa) model: 0.0103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5020 E-12 cm3/molecule-sec Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.778 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.514E+004 Log Koc: 4.814 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 = 2.994 (BCF = 987.4) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 0.000773 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.03 hours Half-Life from Model Lake : 176 hours (7.332 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.514 15.6 1000 Water 3.98 360 1000 Soil 29 720 1000 Sediment 66.5 3.24e+003 0 Persistence Time: 1.2e+003 hr
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