Try beta.chemspider
4-(Decanoyloxy)benzoic acid
CCCCCCCCCC(=O)Oc1ccc(cc1)C(=O)O
InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)
QTMHHQFADWIZCP-UHFFFAOYSA-N
CSID:2844062, http://www.chemspider.com/Chemical-Structure.2844062.html (accessed 11:57, Apr 24, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.14 (Adapted Stein & Brown method) Melting Pt (deg C): 151.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-007 (Modified Grain method) Subcooled liquid VP: 4.45E-006 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): 0.3325 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.673E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -6.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0678 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0795 (weeks ) Biowin4 (Primary Survey Model) : 3.9317 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9916 Biowin6 (MITI Non-Linear Model): 0.9484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7024 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): 0.000593 Pa (4.45E-006 mm Hg) Log Koa (Koawin est ): 11.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00506 Octanol/air (Koa) model: 0.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.288 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4151 E-12 cm3/molecule-sec Half-Life = 0.937 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.244 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 890.7 Log Koc: 2.950 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.092E+000 L/mol-sec Kb Half-Life at pH 8: 7.345 days Kb Half-Life at pH 7: 73.448 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 1.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.946E+004 hours (3311 days) Half-Life from Model Lake : 8.669E+005 hours (3.612E+004 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.165 22.5 1000 Water 10.5 360 1000 Soil 61.7 720 1000 Sediment 27.6 3.24e+003 0 Persistence Time: 967 hr
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