1,1-Bis(3-methylbutoxy)hexane
CCCCCC(OCCC(C)C)OCCC(C)C
InChI=1S/C16H34O2/c1-6-7-8-9-16(17-12-10-14(2)3)18-13-11-15(4)5/h14-16H,6-13H2,1-5H3
FKZZUTUSBAOONH-UHFFFAOYSA-N
CSID:180967, http://www.chemspider.com/Chemical-Structure.180967.html (accessed 20:16, Jun 7, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.36 (Adapted Stein & Brown method) Melting Pt (deg C): 23.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00915 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1696 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-003 atm-m3/mole Group Method: 4.55E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.835E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -1.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0382 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9090 (weeks ) Biowin4 (Primary Survey Model) : 3.7244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1916 Biowin6 (MITI Non-Linear Model): 0.1283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6836 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): 1.22 Pa (0.00915 mm Hg) Log Koa (Koawin est ): 7.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E-006 Octanol/air (Koa) model: 2.79E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.88E-005 Mackay model : 0.000197 Octanol/air (Koa) model: 0.000223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7876 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 441.7 Log Koc: 2.645 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 = 2.896 (BCF = 787.1) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 0.00201 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.109 hours Half-Life from Model Lake : 157.8 hours (6.575 days) Removal In Wastewater Treatment: Total removal: 92.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 89.97 percent Total to Air: 1.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.419 6.14 1000 Water 7.05 360 1000 Soil 43.4 720 1000 Sediment 49.2 3.24e+003 0 Persistence Time: 798 hr
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