1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol
CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
PXMNMQRDXWABCY-UHFFFAOYSA-N
CSID:77680, http://www.chemspider.com/Chemical-Structure.77680.html (accessed 17:34, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
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 Log Kow (Exper. database match) = 3.70 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.85 (Adapted Stein & Brown method) Melting Pt (deg C): 162.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-008 (Modified Grain method) MP (exp database): 102.4 deg C VP (exp database): 1.28E-08 mm Hg at 20 deg C Subcooled liquid VP: 7.46E-008 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.648 log Kow used: 3.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 36 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.08 mg/L Wat Sol (Exper. database match) = 36.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-010 atm-m3/mole Group Method: Incomplete Exper Database: 1.43E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.441E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (exp database) Log Kaw used: -8.233 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1054 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8132 (months ) Biowin4 (Primary Survey Model) : 2.8629 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0314 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1158 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): 9.95E-006 Pa (7.46E-008 mm Hg) Log Koa (Koawin est ): 11.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.302 Octanol/air (Koa) model: 0.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4765 E-12 cm3/molecule-sec Half-Life = 0.932 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.066E+004 Log Koc: 4.315 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 = 2.149 (BCF = 140.9) log Kow used: 3.70 (expkow database) Volatilization from Water: Henry LC: 1.43E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.183E+006 hours (2.993E+005 days) Half-Life from Model Lake : 7.837E+007 hours (3.265E+006 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.00125 22.4 1000 Water 8.89 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.86e+003 hr
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