Try beta.chemspider
1,10-Bis(methylsulfonyl)-1,9-decadiyne
CS(=O)(=O)C#CCCCCCCC#CS(=O)(=O)C
InChI=1S/C12H18O4S2/c1-17(13,14)11-9-7-5-3-4-6-8-10-12-18(2,15)16/h3-8H2,1-2H3
HWWZELGVUKCUIT-UHFFFAOYSA-N
CSID:290821, http://www.chemspider.com/Chemical-Structure.290821.html (accessed 22:03, May 2, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.80 (Adapted Stein & Brown method) Melting Pt (deg C): 176.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 426 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4343.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.525E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -7.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.2470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5574 (weeks-months) Biowin4 (Primary Survey Model) : 3.4288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1455 Biowin6 (MITI Non-Linear Model): 0.0376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8329 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 8.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 0.000188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.0148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0714 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.003 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 996.1 Log Koc: 2.998 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 = 0.666 (BCF = 4.639) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.307E+005 hours (2.211E+004 days) Half-Life from Model Lake : 5.79E+006 hours (2.412E+005 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.0255 4 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.21e+003 hr
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