2-(2,4-Dichlorobenzyl)-4-(2,4,4-trimethyl-2-pentanyl)phenol
CC(C)(C)CC(C)(C)c1ccc(c(c1)Cc2ccc(cc2Cl)Cl)O
InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
HQVZOORKDNCGCK-UHFFFAOYSA-N
CSID:2697, http://www.chemspider.com/Chemical-Structure.2697.html (accessed 00:33, Mar 29, 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) = 8.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.11 (Adapted Stein & Brown method) Melting Pt (deg C): 171.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method) MP (exp database): 78 deg C Subcooled liquid VP: 4.02E-007 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): 0.0008823 log Kow used: 8.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-007 atm-m3/mole Group Method: 8.88E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.865E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.59 (KowWin est) Log Kaw used: -5.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0114 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5359 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6542 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1179 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6224 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): 5.36E-005 Pa (4.02E-007 mm Hg) Log Koa (Koawin est ): 13.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.056 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.669 Mackay model : 0.817 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.2092 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.884E+006 Log Koc: 6.460 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 = 2.636 (BCF = 432.2) log Kow used: 8.59 (estimated) Volatilization from Water: Henry LC: 8.88E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.26E+004 hours (525.2 days) Half-Life from Model Lake : 1.377E+005 hours (5736 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0161 4.82 1000 Water 0.719 4.32e+003 1000 Soil 42 8.64e+003 1000 Sediment 57.3 3.89e+004 0 Persistence Time: 1.13e+004 hr
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