Dioctyl ethylphosphonate
CCCCCCCCOP(=O)(CC)OCCCCCCCC
InChI=1S/C18H39O3P/c1-4-7-9-11-13-15-17-20-22(19,6-3)21-18-16-14-12-10-8-5-2/h4-18H2,1-3H3
QCLSSHCNJSKZPQ-UHFFFAOYSA-N
CSID:499283, http://www.chemspider.com/Chemical-Structure.499283.html (accessed 06:26, Mar 29, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.62 (Adapted Stein & Brown method) Melting Pt (deg C): 84.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-006 (Modified Grain method) Subcooled liquid VP: 1.85E-005 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): 0.01242 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18365 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 : 8.76E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.786E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -2.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8052 Biowin2 (Non-Linear Model) : 0.8751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0567 (weeks ) Biowin4 (Primary Survey Model) : 3.9033 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4595 Biowin6 (MITI Non-Linear Model): 0.3476 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3518 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): 0.00247 Pa (1.85E-005 mm Hg) Log Koa (Koawin est ): 9.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.000413 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0421 Mackay model : 0.0887 Octanol/air (Koa) model: 0.032 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9656 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.029E+004 Log Koc: 4.605 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 = 3.021 (BCF = 1051) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 8.76E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.09 hours Half-Life from Model Lake : 307.1 hours (12.79 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.157 3.95 1000 Water 4.47 360 1000 Soil 30.2 720 1000 Sediment 65.2 3.24e+003 0 Persistence Time: 1.16e+003 hr
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