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7-(Pentyloxy)-3H-phenoxazin-3-one
CCCCCOc1ccc2c(c1)oc-3cc(=O)ccc3n2
InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3
ZPSOKQFFOYYPKC-UHFFFAOYSA-N
CSID:96855, http://www.chemspider.com/Chemical-Structure.96855.html (accessed 05:47, Jun 18, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.65 (Adapted Stein & Brown method) Melting Pt (deg C): 160.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-007 (Modified Grain method) Subcooled liquid VP: 6.78E-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): 6.034 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.718E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -5.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0332 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8316 (weeks ) Biowin4 (Primary Survey Model) : 3.6663 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2251 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8048 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): 0.000904 Pa (6.78E-006 mm Hg) Log Koa (Koawin est ): 9.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00332 Octanol/air (Koa) model: 0.000804 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.21 Octanol/air (Koa) model: 0.0604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.5953 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.348 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.575001 E-17 cm3/molecule-sec Half-Life = 0.250 Days (at 7E11 mol/cm3) Half-Life = 6.012 Hrs Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.5 Log Koc: 2.085 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 = 2.370 (BCF = 234.5) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 7.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.348E+004 hours (561.8 days) Half-Life from Model Lake : 1.472E+005 hours (6135 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0747 0.792 1000 Water 23.4 360 1000 Soil 73.6 720 1000 Sediment 2.92 3.24e+003 0 Persistence Time: 485 hr
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