Try beta.chemspider
4-(Nonanoyloxy)benzenesulfonic acid
CCCCCCCCC(=O)Oc1ccc(cc1)S(=O)(=O)O
InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-8-15(16)20-13-9-11-14(12-10-13)21(17,18)19/h9-12H,2-8H2,1H3,(H,17,18,19)
VNEUMNOZRFLRPI-UHFFFAOYSA-N
CSID:143480, http://www.chemspider.com/Chemical-Structure.143480.html (accessed 10:31, May 11, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.29 (Adapted Stein & Brown method) Melting Pt (deg C): 175.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method) Subcooled liquid VP: 5.57E-009 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): 255.9 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4657.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.473E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -8.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6567 Biowin2 (Non-Linear Model) : 0.9689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0851 (weeks ) Biowin4 (Primary Survey Model) : 3.9138 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5219 Biowin6 (MITI Non-Linear Model): 0.5200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0340 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): 7.43E-007 Pa (5.57E-009 mm Hg) Log Koa (Koawin est ): 9.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04 Octanol/air (Koa) model: 0.00202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.139 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3074 E-12 cm3/molecule-sec Half-Life = 1.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 393.5 Log Koc: 2.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.298E+000 L/mol-sec Kb Half-Life at pH 8: 6.180 days Kb Half-Life at pH 7: 61.799 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 2.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.719E+006 hours (1.966E+005 days) Half-Life from Model Lake : 5.148E+007 hours (2.145E+006 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.44 27.6 1000 Water 25.9 360 1000 Soil 73.6 720 1000 Sediment 0.0802 3.24e+003 0 Persistence Time: 617 hr
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