1-{4-[2-Chloro-4-(2-methyl-2-propanyl)phenoxy]butyl}-1H-1,2,4-triazole
CC(C)(C)c1ccc(c(c1)Cl)OCCCCn2cncn2
InChI=1S/C16H22ClN3O/c1-16(2,3)13-6-7-15(14(17)10-13)21-9-5-4-8-20-12-18-11-19-20/h6-7,10-12H,4-5,8-9H2,1-3H3
DOPGSDAUFORLCV-UHFFFAOYSA-N
CSID:1642240, http://www.chemspider.com/Chemical-Structure.1642240.html (accessed 06:31, Apr 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.21 (Adapted Stein & Brown method) Melting Pt (deg C): 152.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-006 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 0.5332 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.672E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -4.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3666 Biowin2 (Non-Linear Model) : 0.0545 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0421 (months ) Biowin4 (Primary Survey Model) : 3.1620 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3054 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3343 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): 0.00268 Pa (2.01E-005 mm Hg) Log Koa (Koawin est ): 9.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00112 Octanol/air (Koa) model: 0.00107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0389 Mackay model : 0.0822 Octanol/air (Koa) model: 0.0786 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7245 E-12 cm3/molecule-sec Half-Life = 0.492 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.901E+005 Log Koc: 5.279 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 = 3.192 (BCF = 1556) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 6.31E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1630 hours (67.91 days) Half-Life from Model Lake : 1.793E+004 hours (746.9 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.192 11.8 1000 Water 8.33 1.44e+003 1000 Soil 63.1 2.88e+003 1000 Sediment 28.4 1.3e+004 0 Persistence Time: 2.34e+003 hr
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