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Diethyl 1-(2-thienyl)vinyl phosphate
O=P(OCC)(OC(=C)c1cccs1)OCC
InChI=1S/C10H15O4PS/c1-4-12-15(11,13-5-2)14-9(3)10-7-6-8-16-10/h6-8H,3-5H2,1-2H3
YFWANTPRTINIHR-UHFFFAOYSA-N
CSID:10574184, http://www.chemspider.com/Chemical-Structure.10574184.html (accessed 01:28, Jul 6, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.20 (Adapted Stein & Brown method) Melting Pt (deg C): 81.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-005 (Modified Grain method) Subcooled liquid VP: 0.000181 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): 211.2 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2587.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.611E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -5.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9366 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7733 (weeks ) Biowin4 (Primary Survey Model) : 3.9347 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2233 Biowin6 (MITI Non-Linear Model): 0.0692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8226 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): 0.0241 Pa (0.000181 mm Hg) Log Koa (Koawin est ): 7.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000124 Octanol/air (Koa) model: 1.77E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00447 Mackay model : 0.00985 Octanol/air (Koa) model: 0.00141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.9883 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.297 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.93 Log Koc: 1.792 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 = 0.306 (BCF = 2.023) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 7.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+004 hours (555.7 days) Half-Life from Model Lake : 1.456E+005 hours (6068 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.198 2.17 1000 Water 27.4 360 1000 Soil 72.3 720 1000 Sediment 0.145 3.24e+003 0 Persistence Time: 465 hr
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