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1-Oxanthrenecarbonitrile
N#Cc2c1Oc3c(Oc1ccc2)cccc3
InChI=1S/C13H7NO2/c14-8-9-4-3-7-12-13(9)16-11-6-2-1-5-10(11)15-12/h1-7H
SIFGLLCKPFRDCO-UHFFFAOYSA-N
CSID:9450811, http://www.chemspider.com/Chemical-Structure.9450811.html (accessed 07:23, Jun 1, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.18 (Adapted Stein & Brown method) Melting Pt (deg C): 117.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-005 (Modified Grain method) Subcooled liquid VP: 0.000124 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): 0.7901 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-007 atm-m3/mole Group Method: 5.60E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.191E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -5.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2188 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5382 (weeks-months) Biowin4 (Primary Survey Model) : 3.6349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6094 Biowin6 (MITI Non-Linear Model): 0.5514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5241 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): 0.0165 Pa (0.000124 mm Hg) Log Koa (Koawin est ): 9.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000181 Octanol/air (Koa) model: 0.000412 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00651 Mackay model : 0.0143 Octanol/air (Koa) model: 0.0319 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7809 E-12 cm3/molecule-sec Half-Life = 2.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.948 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.235E+004 Log Koc: 4.092 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 = 2.294 (BCF = 196.9) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 5.6E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1514 hours (63.07 days) Half-Life from Model Lake : 1.663E+004 hours (693.1 days) Removal In Wastewater Treatment: Total removal: 25.33 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 67.9 1000 Water 15.6 900 1000 Soil 80.6 1.8e+003 1000 Sediment 2.84 8.1e+003 0 Persistence Time: 1.25e+003 hr
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