Try beta.chemspider
O,O-Diethyl (2-methyl-2-propanyl)phosphonothioate
CCOP(=S)(C(C)(C)C)OCC
InChI=1S/C8H19O2PS/c1-6-9-11(12,10-7-2)8(3,4)5/h6-7H2,1-5H3
OWZAGWAWYLRGQZ-UHFFFAOYSA-N
CSID:263954, http://www.chemspider.com/Chemical-Structure.263954.html (accessed 23:27, Jun 15, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.05 (Adapted Stein & Brown method) Melting Pt (deg C): -56.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0911 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 37.87 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 266.89 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 : 2.38E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.656E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -1.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4635 Biowin2 (Non-Linear Model) : 0.1544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5224 (weeks-months) Biowin4 (Primary Survey Model) : 3.3909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2551 Biowin6 (MITI Non-Linear Model): 0.1007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1560 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): 11.4 Pa (0.0856 mm Hg) Log Koa (Koawin est ): 4.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-007 Octanol/air (Koa) model: 8.36E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.49E-006 Mackay model : 2.1E-005 Octanol/air (Koa) model: 6.68E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1304 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 164.5 Log Koc: 2.216 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 = 2.014 (BCF = 103.2) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 0.00238 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.836 hours Half-Life from Model Lake : 141.6 hours (5.901 days) Removal In Wastewater Treatment: Total removal: 53.90 percent Total biodegradation: 0.12 percent Total sludge adsorption: 10.39 percent Total to Air: 43.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.446 2.79 1000 Water 14.5 900 1000 Soil 84 1.8e+003 1000 Sediment 1.1 8.1e+003 0 Persistence Time: 576 hr
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