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- Double-bond stereo
Diethyl (1E)-1-dodecen-1-ylphosphonate
O=P(OCC)(OCC)/C=C/CCCCCCCCCC
InChI=1S/C16H33O3P/c1-4-7-8-9-10-11-12-13-14-15-16-20(17,18-5-2)19-6-3/h15-16H,4-14H2,1-3H3/b16-15+
YUEUEEUQOVXAQV-FOCLMDBBSA-N
CSID:8216292, http://www.chemspider.com/Chemical-Structure.8216292.html (accessed 14:04, Jun 16, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.99 (Adapted Stein & Brown method) Melting Pt (deg C): 77.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-005 (Modified Grain method) Subcooled liquid VP: 5.49E-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): 0.1971 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3848 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 : 9.25E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.536E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -2.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7111 Biowin2 (Non-Linear Model) : 0.6294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8248 (weeks ) Biowin4 (Primary Survey Model) : 3.6776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3637 Biowin6 (MITI Non-Linear Model): 0.1942 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4185 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): 0.00732 Pa (5.49E-005 mm Hg) Log Koa (Koawin est ): 8.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00041 Octanol/air (Koa) model: 2.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0146 Mackay model : 0.0317 Octanol/air (Koa) model: 0.00197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.3848 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 114.9848 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.184E+004 Log Koc: 4.074 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 = 2.600 (BCF = 397.7) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 9.25E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.82 hours Half-Life from Model Lake : 286.2 hours (11.92 days) Removal In Wastewater Treatment: Total removal: 89.27 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.27 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.168 2.28 1000 Water 10.9 360 1000 Soil 48.9 720 1000 Sediment 40 3.24e+003 0 Persistence Time: 709 hr
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