2,6-Bis(2-methyl-2-propanyl)-4-[(3,7,11-trimethyldodecyl)sulfanyl]phenol
CC(C)CCCC(C)CCCC(C)CCSc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI=1S/C29H52OS/c1-21(2)13-11-14-22(3)15-12-16-23(4)17-18-31-24-19-25(28(5,6)7)27(30)26(20-24)29(8,9)10/h19-23,30H,11-18H2,1-10H3
ZZQPQWHOWLHATH-UHFFFAOYSA-N
CSID:117026, http://www.chemspider.com/Chemical-Structure.117026.html (accessed 15:03, Mar 28, 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) = 11.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.29 (Adapted Stein & Brown method) Melting Pt (deg C): 192.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-010 (Modified Grain method) Subcooled liquid VP: 1.49E-008 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): 5.457e-007 log Kow used: 11.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1336e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-006 atm-m3/mole Group Method: 2.45E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.835E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.74 (KowWin est) Log Kaw used: -3.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2818 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8395 (months ) Biowin4 (Primary Survey Model) : 2.9330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1597 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0279 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): 1.99E-006 Pa (1.49E-008 mm Hg) Log Koa (Koawin est ): 15.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51 Octanol/air (Koa) model: 574 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.9261 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.810 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.516E+008 Log Koc: 8.181 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 = 0.500 (BCF = 3.162) log Kow used: 11.74 (estimated) Volatilization from Water: Henry LC: 2.45E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 52.79 hours (2.199 days) Half-Life from Model Lake : 753.5 hours (31.4 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 0.0296 3.62 1000 Water 1.35 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.88e+003 hr
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