S,S'-1,4-Dioxane-2,3-diyl O,O,O',O'-tetraethyl bis(phosphorodithioate)
CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC
InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3
VBKKVDGJXVOLNE-UHFFFAOYSA-N
CSID:6283, http://www.chemspider.com/Chemical-Structure.6283.html (accessed 06:33, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 22.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.76E-008 (Modified Grain method) MP (exp database): -20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.545 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.406E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -9.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4634 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4804 (weeks-months) Biowin4 (Primary Survey Model) : 4.1003 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0700 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0001 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): 1.17E-005 Pa (8.76E-008 mm Hg) Log Koa (Koawin est ): 12.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 794.0614 E-12 cm3/molecule-sec Half-Life = 0.013 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.698 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 797.1 Log Koc: 2.902 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 = 1.954 (BCF = 89.86) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.266E+007 hours (3.861E+006 days) Half-Life from Model Lake : 1.011E+009 hours (4.212E+007 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.00105 0.323 1000 Water 12.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.783 8.1e+003 0 Persistence Time: 1.74e+003 hr
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