3,7-Dimethyl-1-octanol
CC(C)CCCC(C)CCO
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
PRNCMAKCNVRZFX-UHFFFAOYSA-N
CSID:7504, http://www.chemspider.com/Chemical-Structure.7504.html (accessed 20:30, Apr 19, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.17 (Adapted Stein & Brown method) Melting Pt (deg C): -13.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0356 (Mean VP of Antoine & Grain methods) BP (exp database): 212-213 deg C VP (exp database): 1.00E+00 mm Hg at 68 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 175.4 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 220.78 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: 1.12E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.227E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -2.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8309 Biowin2 (Non-Linear Model) : 0.8675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0093 (weeks ) Biowin4 (Primary Survey Model) : 3.7488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5493 Biowin6 (MITI Non-Linear Model): 0.7244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5284 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.31 Pa (0.0323 mm Hg) Log Koa (Koawin est ): 6.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E-007 Octanol/air (Koa) model: 4.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.52E-005 Mackay model : 5.57E-005 Octanol/air (Koa) model: 3.83E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6361 E-12 cm3/molecule-sec Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.209 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.79 Log Koc: 1.850 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 = 2.103 (BCF = 126.8) log Kow used: 3.64 (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: 18.80 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.21 percent Total to Air: 2.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.59 16.4 1000 Water 21.9 360 1000 Soil 75.2 720 1000 Sediment 1.3 3.24e+003 0 Persistence Time: 455 hr
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