11-(Heptylsulfanyl)undecanoic acid
O=C(O)CCCCCCCCCCSCCCCCCC CopyCopied
InChI=1S/C18H36O2S/c1-2-3-4-10-13-16-21-17-14-11-8-6-5-7-9-12-15-18(19)20/h2-17H2,1H3,(H,19,20) CopyCopied
GWMMWBRENKLPJQ-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
4230-08-4 [RN]
7153-01-7 [RN]
NSC23329 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.30 (Adapted Stein & Brown method) Melting Pt (deg C): 150.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-007 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 0.00887 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-007 atm-m3/mole Group Method: 1.81E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.781E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: -4.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7780 Biowin2 (Non-Linear Model) : 0.7312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1626 (weeks ) Biowin4 (Primary Survey Model) : 4.0457 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7426 Biowin6 (MITI Non-Linear Model): 0.8043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0414 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): 0.000469 Pa (3.52E-006 mm Hg) Log Koa (Koawin est ): 12.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00639 Octanol/air (Koa) model: 0.508 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.338 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.2759 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.153E+004 Log Koc: 4.333 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 = 1.000 (BCF = 10) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 1.81E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5757 hours (239.9 days) Half-Life from Model Lake : 6.295E+004 hours (2623 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.194 6.54 1000 Water 3.77 360 1000 Soil 30.3 720 1000 Sediment 65.8 3.24e+003 0 Persistence Time: 1.28e+003 hr
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