(2-Methyl-4,5,6,7-tetrahydro-3-oxepinyl)(diphenyl)phosphine oxide
O=P(\C1=C(\OCCCC1)C)(c2ccccc2)c3ccccc3 CopyCopied
InChI=1S/C19H21O2P/c1-16-19(14-8-9-15-21-16)22(20,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13H,8-9,14-15H2,1H3 CopyCopied
RBZASDBGNWRSJY-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.04 (Adapted Stein & Brown method) Melting Pt (deg C): 85.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-007 (Modified Grain method) Subcooled liquid VP: 1.92E-006 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): 14.16 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3026.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.483E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -6.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5077 Biowin2 (Non-Linear Model) : 0.2213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5443 (weeks-months) Biowin4 (Primary Survey Model) : 3.3971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0541 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4987 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): 0.000256 Pa (1.92E-006 mm Hg) Log Koa (Koawin est ): 9.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 0.0018 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.297 Mackay model : 0.484 Octanol/air (Koa) model: 0.126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.6262 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.4 Log Koc: 1.877 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 = 1.884 (BCF = 76.5) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 7.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+005 hours (5651 days) Half-Life from Model Lake : 1.48E+006 hours (6.165E+004 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0124 0.322 1000 Water 17.4 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.908 8.1e+003 0 Persistence Time: 1.12e+003 hr
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