2,4,6-Triisobutyl-1,3,5-trioxane
CC(C)CC1OC(OC(O1)CC(C)C)CC(C)C
InChI=1S/C15H30O3/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-15H,7-9H2,1-6H3
SBVHSWJZXOYLFE-UHFFFAOYSA-N
CSID:171821, http://www.chemspider.com/Chemical-Structure.171821.html (accessed 13:30, Jun 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.64 (Adapted Stein & Brown method) Melting Pt (deg C): 28.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00535 (Modified Grain method) Subcooled liquid VP: 0.00574 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): 1.401 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-006 atm-m3/mole Group Method: 1.25E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.298E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -3.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4176 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6021 (weeks-months) Biowin4 (Primary Survey Model) : 3.4457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0162 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7143 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): 0.765 Pa (0.00574 mm Hg) Log Koa (Koawin est ): 8.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92E-006 Octanol/air (Koa) model: 8.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000142 Mackay model : 0.000313 Octanol/air (Koa) model: 0.00643 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6019 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.94 Log Koc: 1.277 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 = 3.070 (BCF = 1174) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 5.89E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 161.4 hours (6.726 days) Half-Life from Model Lake : 1896 hours (78.99 days) Removal In Wastewater Treatment: Total removal: 74.32 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.59 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.222 6.65 1000 Water 12.4 900 1000 Soil 64.7 1.8e+003 1000 Sediment 22.7 8.1e+003 0 Persistence Time: 1.34e+003 hr
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