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Dibutyl 2,2'-sulfanediyldiacetate
CCCCOC(=O)CSCC(=O)OCCCC
InChI=1S/C12H22O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-10H2,1-2H3
RIQXZINBEMXOOE-UHFFFAOYSA-N
CSID:70165, http://www.chemspider.com/Chemical-Structure.70165.html (accessed 01:49, May 10, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.37 (Adapted Stein & Brown method) Melting Pt (deg C): 3.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00139 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 61.41 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.814E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -6.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1879 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4965 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4653 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0152 Biowin6 (MITI Non-Linear Model): 0.9651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5931 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): 0.185 Pa (0.00139 mm Hg) Log Koa (Koawin est ): 8.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-005 Octanol/air (Koa) model: 0.000219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000584 Mackay model : 0.00129 Octanol/air (Koa) model: 0.0172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3513 E-12 cm3/molecule-sec Half-Life = 0.697 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 232.7 Log Koc: 2.367 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.694E+000 L/mol-sec Kb Half-Life at pH 8: 2.978 days Kb Half-Life at pH 7: 29.782 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.569 (BCF = 37.08) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 2.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.887E+004 hours (1620 days) Half-Life from Model Lake : 4.242E+005 hours (1.767E+004 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.535 16.7 1000 Water 20.9 208 1000 Soil 78.3 416 1000 Sediment 0.244 1.87e+003 0 Persistence Time: 402 hr
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