2-(4,8-Dimethylnonyl)-2,5,7,8-tetramethyl-6-chromanol
Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)C)C
InChI=1S/C24H40O2/c1-16(2)10-8-11-17(3)12-9-14-24(7)15-13-21-20(6)22(25)18(4)19(5)23(21)26-24/h16-17,25H,8-15H2,1-7H3
KSPPUTNLHMPTIS-UHFFFAOYSA-N
CSID:134088, http://www.chemspider.com/Chemical-Structure.134088.html (accessed 08:29, 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) = 9.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.84 (Adapted Stein & Brown method) Melting Pt (deg C): 170.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-009 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 8.741e-005 log Kow used: 9.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00045206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-007 atm-m3/mole Group Method: 1.17E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.379E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.80 (KowWin est) Log Kaw used: -4.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8584 Biowin2 (Non-Linear Model) : 0.8362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8891 (months ) Biowin4 (Primary Survey Model) : 3.0168 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2517 Biowin6 (MITI Non-Linear Model): 0.1011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0906 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): 4.27E-005 Pa (3.2E-007 mm Hg) Log Koa (Koawin est ): 14.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0703 Octanol/air (Koa) model: 43.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.1029 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.736E+006 Log Koc: 6.437 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 = 0.979 (BCF = 9.517) log Kow used: 9.80 (estimated) Volatilization from Water: Henry LC: 1.17E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 96.96 hours (4.04 days) Half-Life from Model Lake : 1217 hours (50.71 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0111 1.15 1000 Water 1.38 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.73e+003 hr
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