- 1 of 1 defined stereocentres
(5R)-2,5,6-Trimethyl-2-heptanol
OC(C)(C)CC[C@H](C(C)C)C
InChI=1S/C10H22O/c1-8(2)9(3)6-7-10(4,5)11/h8-9,11H,6-7H2,1-5H3/t9-/m1/s1
LQQYOLMGDBGEBC-SECBINFHSA-N
CSID:8351750, http://www.chemspider.com/Chemical-Structure.8351750.html (accessed 07:10, Mar 29, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.43 (Adapted Stein & Brown method) Melting Pt (deg C): -22.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.236 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 218.2 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 543.39 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: 1.20E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.253E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -2.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4883 Biowin2 (Non-Linear Model) : 0.2764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6373 (weeks-months) Biowin4 (Primary Survey Model) : 3.4659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3084 Biowin6 (MITI Non-Linear Model): 0.2915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1757 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): 28 Pa (0.21 mm Hg) Log Koa (Koawin est ): 6.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-007 Octanol/air (Koa) model: 3.72E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.87E-006 Mackay model : 8.57E-006 Octanol/air (Koa) model: 2.97E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7752 E-12 cm3/molecule-sec Half-Life = 0.837 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.22E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.87 Log Koc: 1.671 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 = 2.018 (BCF = 104.2) log Kow used: 3.53 (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: 16.02 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.36 percent Total to Air: 2.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.905 20.1 1000 Water 15.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 1.19 8.1e+003 0 Persistence Time: 1.01e+003 hr
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