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- Double-bond stereo
(2E)-1-(Diethoxyphosphoryl)-3,7-dimethyl-2,6-octadien-1-yl benzoate
O=C(OC(\C=C(/C)CC\C=C(/C)C)P(=O)(OCC)OCC)c1ccccc1
InChI=1S/C21H31O5P/c1-6-24-27(23,25-7-2)20(16-18(5)13-11-12-17(3)4)26-21(22)19-14-9-8-10-15-19/h8-10,12,14-16,20H,6-7,11,13H2,1-5H3/b18-16+
MNVSNDBLMVSILN-FBMGVBCBSA-N
CSID:8938510, http://www.chemspider.com/Chemical-Structure.8938510.html (accessed 11:45, Apr 23, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.95 (Adapted Stein & Brown method) Melting Pt (deg C): 87.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-008 (Modified Grain method) Subcooled liquid VP: 3.7E-007 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): 0.07773 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.435 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 : 1.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.156E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -6.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8620 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4897 (weeks-months) Biowin4 (Primary Survey Model) : 3.5125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0849 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1422 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): 4.93E-005 Pa (3.7E-007 mm Hg) Log Koa (Koawin est ): 11.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0608 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.687 Mackay model : 0.829 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.0157 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.758 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1788 Log Koc: 3.252 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.818E-002 L/mol-sec Kb Half-Life at pH 8: 284.631 days Kb Half-Life at pH 7: 7.793 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.474 (BCF = 2981) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 1.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.132E+004 hours (3388 days) Half-Life from Model Lake : 8.873E+005 hours (3.697E+004 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 0.00649 0.251 1000 Water 7.88 900 1000 Soil 49 1.8e+003 1000 Sediment 43.1 8.1e+003 0 Persistence Time: 1.81e+003 hr
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