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- Double-bond stereo
(1E)-1-(Dimethoxyphosphoryl)-3-methyl-1-buten-1-yl benzoate
O=C(O\C(=C/C(C)C)P(=O)(OC)OC)c1ccccc1
InChI=1S/C14H19O5P/c1-11(2)10-13(20(16,17-3)18-4)19-14(15)12-8-6-5-7-9-12/h5-11H,1-4H3/b13-10+
JSHIADGHKJXHRW-JLHYYAGUSA-N
CSID:9325778, http://www.chemspider.com/Chemical-Structure.9325778.html (accessed 09:00, Jun 5, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.32 (Adapted Stein & Brown method) Melting Pt (deg C): 89.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-006 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 186 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14854 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 : 2.70E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.844E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -5.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9078 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7022 (weeks-months) Biowin4 (Primary Survey Model) : 3.6512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1667 Biowin6 (MITI Non-Linear Model): 0.0460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1913 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): 0.00489 Pa (3.67E-005 mm Hg) Log Koa (Koawin est ): 8.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000613 Octanol/air (Koa) model: 3.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0217 Mackay model : 0.0468 Octanol/air (Koa) model: 0.00245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.5280 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.330 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.04 Log Koc: 1.448 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.898E-002 L/mol-sec Kb Half-Life at pH 8: 163.788 days Kb Half-Life at pH 7: 4.484 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.950 (BCF = 8.905) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 2.7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.745E+004 hours (1561 days) Half-Life from Model Lake : 4.087E+005 hours (1.703E+004 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.0871 2.4 1000 Water 25.6 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.118 8.1e+003 0 Persistence Time: 1e+003 hr
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