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Ethyl (decylsulfanyl)acetate
CCCCCCCCCCSCC(=O)OCC
InChI=1S/C14H28O2S/c1-3-5-6-7-8-9-10-11-12-17-13-14(15)16-4-2/h3-13H2,1-2H3
MOVGPILJWDLNKD-UHFFFAOYSA-N
CSID:3765834, http://www.chemspider.com/Chemical-Structure.3765834.html (accessed 15:37, Apr 25, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.73 (Adapted Stein & Brown method) Melting Pt (deg C): 62.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000256 (Modified Grain method) Subcooled liquid VP: 0.000579 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): 0.536 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.637E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -2.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9062 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0622 (weeks ) Biowin4 (Primary Survey Model) : 3.9700 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8255 Biowin6 (MITI Non-Linear Model): 0.9017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8170 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): 0.0772 Pa (0.000579 mm Hg) Log Koa (Koawin est ): 8.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E-005 Octanol/air (Koa) model: 4.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.0031 Octanol/air (Koa) model: 0.00353 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7883 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5396 Log Koc: 3.732 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.435 (BCF = 272.5) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 3.18E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 31.36 hours (1.307 days) Half-Life from Model Lake : 477.4 hours (19.89 days) Removal In Wastewater Treatment: Total removal: 86.45 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.57 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.671 9.96 1000 Water 13.5 360 1000 Soil 52.5 720 1000 Sediment 33.3 3.24e+003 0 Persistence Time: 661 hr
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