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3-Chloro-6-(octyloxy)pyridazine
CCCCCCCCOc1ccc(nn1)Cl
InChI=1S/C12H19ClN2O/c1-2-3-4-5-6-7-10-16-12-9-8-11(13)14-15-12/h8-9H,2-7,10H2,1H3
FCOZNBOOOLVSOJ-UHFFFAOYSA-N
CSID:4917903, http://www.chemspider.com/Chemical-Structure.4917903.html (accessed 22:41, Jun 3, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.28 (Adapted Stein & Brown method) Melting Pt (deg C): 118.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-006 (Modified Grain method) Subcooled liquid VP: 7.94E-005 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): 3.321 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.031E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -1.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6899 Biowin2 (Non-Linear Model) : 0.8373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6963 (weeks-months) Biowin4 (Primary Survey Model) : 3.6784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5541 Biowin6 (MITI Non-Linear Model): 0.4719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2056 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): 0.0106 Pa (7.94E-005 mm Hg) Log Koa (Koawin est ): 6.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000283 Octanol/air (Koa) model: 4.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0101 Mackay model : 0.0222 Octanol/air (Koa) model: 3.31E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7376 E-12 cm3/molecule-sec Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1501 Log Koc: 3.176 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 = 1.810 (BCF = 64.54) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 0.000526 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.324 hours Half-Life from Model Lake : 166.9 hours (6.954 days) Removal In Wastewater Treatment: Total removal: 63.88 percent Total biodegradation: 0.49 percent Total sludge adsorption: 55.80 percent Total to Air: 7.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.781 13.7 1000 Water 9.13 900 1000 Soil 82.2 1.8e+003 1000 Sediment 7.85 8.1e+003 0 Persistence Time: 1.04e+003 hr
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