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3-Oxo-3H-phenoxazin-7-yl butyrate
CCCC(=O)Oc1ccc2c(c1)oc-3cc(=O)ccc3n2
InChI=1S/C16H13NO4/c1-2-3-16(19)20-11-5-7-13-15(9-11)21-14-8-10(18)4-6-12(14)17-13/h4-9H,2-3H2,1H3
RGJTZDRUTUWWTD-UHFFFAOYSA-N
CSID:4187448, http://www.chemspider.com/Chemical-Structure.4187448.html (accessed 15:35, Jun 16, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.58 (Adapted Stein & Brown method) Melting Pt (deg C): 165.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-007 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 255.2 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.410E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -7.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9256 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6328 (weeks-months) Biowin4 (Primary Survey Model) : 3.7229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6685 Biowin6 (MITI Non-Linear Model): 0.5681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2596 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): 0.000612 Pa (4.59E-006 mm Hg) Log Koa (Koawin est ): 9.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0049 Octanol/air (Koa) model: 0.00117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.15 Mackay model : 0.282 Octanol/air (Koa) model: 0.0859 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6960 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.896 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec Half-Life = 1.091 Days (at 7E11 mol/cm3) Half-Life = 26.194 Hrs Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 663.5 Log Koc: 2.822 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.774E-002 L/mol-sec Kb Half-Life at pH 8: 91.429 days Kb Half-Life at pH 7: 2.503 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.904 (BCF = 8.018) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 6.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.602E+006 hours (6.676E+004 days) Half-Life from Model Lake : 1.748E+007 hours (7.283E+005 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00675 3.31 1000 Water 21.9 900 1000 Soil 78 1.8e+003 1000 Sediment 0.0932 8.1e+003 0 Persistence Time: 1.42e+003 hr
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