O-Cyclopentyl S-[2-(dimethylamino)ethyl] methylphosphonothioate
CN(C)CCSP(=O)(C)OC1CCCC1
InChI=1S/C10H22NO2PS/c1-11(2)8-9-15-14(3,12)13-10-6-4-5-7-10/h10H,4-9H2,1-3H3
UIKFLAOIGHWXAU-UHFFFAOYSA-N
CSID:147028, http://www.chemspider.com/Chemical-Structure.147028.html (accessed 02:56, Apr 18, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.50 (Adapted Stein & Brown method) Melting Pt (deg C): 70.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000158 (Modified Grain method) Subcooled liquid VP: 0.000424 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): 1.161e+004 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3659e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.500E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -7.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4226 Biowin2 (Non-Linear Model) : 0.0582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3890 (weeks-months) Biowin4 (Primary Survey Model) : 3.1971 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0710 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8661 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): 0.0565 Pa (0.000424 mm Hg) Log Koa (Koawin est ): 9.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E-005 Octanol/air (Koa) model: 0.000329 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00191 Mackay model : 0.00423 Octanol/air (Koa) model: 0.0256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.0254 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 441.3 Log Koc: 2.645 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 = 0.481 (BCF = 3.025) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 6.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.502E+006 hours (6.258E+004 days) Half-Life from Model Lake : 1.638E+007 hours (6.827E+005 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00664 1.77 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.16e+003 hr
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