Try beta.chemspider
S-(7,7-Dimethyloctyl) O-ethyl methylphosphonothioate
CCOP(=O)(C)SCCCCCCC(C)(C)C
InChI=1S/C13H29O2PS/c1-6-15-16(5,14)17-12-10-8-7-9-11-13(2,3)4/h6-12H2,1-5H3
AESOBJJHPFCQOC-UHFFFAOYSA-N
CSID:4953656, http://www.chemspider.com/Chemical-Structure.4953656.html (accessed 05:31, May 11, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.95 (Adapted Stein & Brown method) Melting Pt (deg C): 69.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000103 (Modified Grain method) Subcooled liquid VP: 0.000269 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): 1.132 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.357E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -3.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4301 Biowin2 (Non-Linear Model) : 0.0632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3674 (weeks-months) Biowin4 (Primary Survey Model) : 3.2897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2935 Biowin6 (MITI Non-Linear Model): 0.1124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2859 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): 0.0359 Pa (0.000269 mm Hg) Log Koa (Koawin est ): 8.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-005 Octanol/air (Koa) model: 3.72E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00301 Mackay model : 0.00665 Octanol/air (Koa) model: 0.00296 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5682 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.538 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1137 Log Koc: 3.056 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 = 3.040 (BCF = 1098) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 85.51 hours (3.563 days) Half-Life from Model Lake : 1073 hours (44.72 days) Removal In Wastewater Treatment: Total removal: 72.85 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.06 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.183 5.08 1000 Water 12.5 900 1000 Soil 66.3 1.8e+003 1000 Sediment 21 8.1e+003 0 Persistence Time: 1.31e+003 hr
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