2,6-Di-sec-butylphenol
CCC(C)c1cccc(c1O)C(C)CC
InChI=1S/C14H22O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h7-11,15H,5-6H2,1-4H3
FHTGJZOULSYEOB-UHFFFAOYSA-N
CSID:20381, http://www.chemspider.com/Chemical-Structure.20381.html (accessed 19:50, Apr 19, 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 Log Kow (Exper. database match) = 4.36 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.39 (Adapted Stein & Brown method) Melting Pt (deg C): 76.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00738 (Mean VP of Antoine & Grain methods) MP (exp database): -42 deg C BP (exp database): 257.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 29.18 log Kow used: 4.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.8 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.065 mg/L Wat Sol (Exper. database match) = 1.80 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-006 atm-m3/mole Group Method: 6.89E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.866E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (exp database) Log Kaw used: -3.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8745 Biowin2 (Non-Linear Model) : 0.8949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6499 (weeks-months) Biowin4 (Primary Survey Model) : 3.4527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2682 Biowin6 (MITI Non-Linear Model): 0.2459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2015 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): 0.976 Pa (0.00732 mm Hg) Log Koa (Koawin est ): 8.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E-006 Octanol/air (Koa) model: 3.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000111 Mackay model : 0.000246 Octanol/air (Koa) model: 0.00294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.1406 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.286 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.543E+004 Log Koc: 4.405 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 = 2.657 (BCF = 454.2) log Kow used: 4.36 (expkow database) Volatilization from Water: Henry LC: 6.89E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 123.5 hours (5.147 days) Half-Life from Model Lake : 1468 hours (61.17 days) Removal In Wastewater Treatment: Total removal: 48.65 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.99 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.187 4.57 1000 Water 15.5 900 1000 Soil 75.8 1.8e+003 1000 Sediment 8.45 8.1e+003 0 Persistence Time: 1.14e+003 hr
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