Try beta.chemspider
4-(6-Dodecanyl)benzenesulfonic acid
CCCCCCC(CCCCC)c1ccc(cc1)S(=O)(=O)O
InChI=1S/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
GHNRTXCRBJQVGN-UHFFFAOYSA-N
CSID:15789, http://www.chemspider.com/Chemical-Structure.15789.html (accessed 06:53, Apr 27, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.93 (Adapted Stein & Brown method) Melting Pt (deg C): 171.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-010 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 0.8126 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.036E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -5.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6399 Biowin2 (Non-Linear Model) : 0.8332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1417 (weeks ) Biowin4 (Primary Survey Model) : 3.8679 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2316 Biowin6 (MITI Non-Linear Model): 0.1716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5645 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 10.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 0.00491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5876 E-12 cm3/molecule-sec Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.581E+004 Log Koc: 4.199 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 6.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.687E+004 hours (703.1 days) Half-Life from Model Lake : 1.842E+005 hours (7677 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.613 15.5 1000 Water 17.6 360 1000 Soil 71.2 720 1000 Sediment 10.7 3.24e+003 0 Persistence Time: 641 hr
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