2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-hexanol
CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
STMIIPIFODONDC-UHFFFAOYSA-N
CSID:59833, http://www.chemspider.com/Chemical-Structure.59833.html (accessed 05:03, Dec 6, 2023)
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) = 3.66 Log Kow (Exper. database match) = 3.90 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.93 (Adapted Stein & Brown method) Melting Pt (deg C): 166.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-008 (Modified Grain method) MP (exp database): 111 deg C VP (exp database): 1.35E-07 mm Hg at 20 deg C Subcooled liquid VP: 9.57E-007 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): 4.733 log Kow used: 3.90 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 17 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.058 mg/L Wat Sol (Exper. database match) = 17.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-010 atm-m3/mole Group Method: Incomplete Exper Database: 3.28E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.027E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (exp database) Log Kaw used: -6.873 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1576 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1778 (months ) Biowin4 (Primary Survey Model) : 3.1793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0965 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0732 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): 0.000128 Pa (9.57E-007 mm Hg) Log Koa (Koawin est ): 10.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0235 Octanol/air (Koa) model: 0.0146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.459 Mackay model : 0.653 Octanol/air (Koa) model: 0.538 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.0414 E-12 cm3/molecule-sec Half-Life = 0.888 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.659 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.518E+004 Log Koc: 4.181 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 = 2.303 (BCF = 200.9) log Kow used: 3.90 (expkow database) Volatilization from Water: Henry LC: 3.28E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.164E+005 hours (1.318E+004 days) Half-Life from Model Lake : 3.452E+006 hours (1.438E+005 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.034 21.3 1000 Water 8.98 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.11 1.3e+004 0 Persistence Time: 2.76e+003 hr
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