3-Ethyl-2-methyl-3-heptanol
CCCCC(CC)(C(C)C)O
InChI=1S/C10H22O/c1-5-7-8-10(11,6-2)9(3)4/h9,11H,5-8H2,1-4H3
GYCRUUSYQLIIBA-UHFFFAOYSA-N
CSID:455537, http://www.chemspider.com/Chemical-Structure.455537.html (accessed 23:26, Dec 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, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 192.80 (Adapted Stein & Brown method) Melting Pt (deg C): -11.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.114 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 188.9 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 324.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-005 atm-m3/mole Group Method: 9.96E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.257E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -2.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5967 Biowin2 (Non-Linear Model) : 0.7071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9356 (weeks ) Biowin4 (Primary Survey Model) : 3.7350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4575 Biowin6 (MITI Non-Linear Model): 0.5128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1961 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): 13.6 Pa (0.102 mm Hg) Log Koa (Koawin est ): 6.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-007 Octanol/air (Koa) model: 4.37E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-006 Mackay model : 1.76E-005 Octanol/air (Koa) model: 3.49E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6577 E-12 cm3/molecule-sec Half-Life = 0.573 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.69 Log Koc: 1.797 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 = 2.074 (BCF = 118.7) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 5.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.75 hours Half-Life from Model Lake : 266.4 hours (11.1 days) Removal In Wastewater Treatment: Total removal: 17.73 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.11 percent Total to Air: 2.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.38 13.8 1000 Water 22 360 1000 Soil 75.4 720 1000 Sediment 1.2 3.24e+003 0 Persistence Time: 453 hr
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