Diisobutyl 2,3-disulfanylsuccinate
CC(C)COC(=O)C(C(C(=O)OCC(C)C)S)S
InChI=1S/C12H22O4S2/c1-7(2)5-15-11(13)9(17)10(18)12(14)16-6-8(3)4/h7-10,17-18H,5-6H2,1-4H3
JZBJIXRVUYHAQC-UHFFFAOYSA-N
CSID:16788279, http://www.chemspider.com/Chemical-Structure.16788279.html (accessed 02:10, Apr 19, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.78 (Adapted Stein & Brown method) Melting Pt (deg C): -1.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000418 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 40.43 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.005E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -6.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9557 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8289 (weeks ) Biowin4 (Primary Survey Model) : 3.8809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4215 Biowin6 (MITI Non-Linear Model): 0.3672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2501 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): 0.0557 Pa (0.000418 mm Hg) Log Koa (Koawin est ): 9.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38E-005 Octanol/air (Koa) model: 0.00137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00194 Mackay model : 0.00429 Octanol/air (Koa) model: 0.0986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6574 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.498 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 247.3 Log Koc: 2.393 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.543E-005 L/mol-sec Kb Half-Life at pH 8: 619.958 years Kb Half-Life at pH 7: 6199.577 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.567 (BCF = 36.94) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 3.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.63E+005 hours (1.096E+004 days) Half-Life from Model Lake : 2.869E+006 hours (1.195E+005 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.055 3 1000 Water 18.6 360 1000 Soil 81.1 720 1000 Sediment 0.278 3.24e+003 0 Persistence Time: 686 hr
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