3,7-Dimethyl-3-octanol
CCC(C)(CCCC(C)C)O
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
DLHQZZUEERVIGQ-UHFFFAOYSA-N
CSID:6300, http://www.chemspider.com/Chemical-Structure.6300.html (accessed 01:40, Apr 18, 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) = 3.60 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): 0.0713 (Modified Grain method) MP (exp database): 31.5 deg C BP (exp database): 196.5 deg C Subcooled liquid VP: 0.0815 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): 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]: 7.861E-005 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) : 0.4883 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) : 0.4575 Biowin6 (MITI Non-Linear Model): 0.5128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1217 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): 10.9 Pa (0.0815 mm Hg) Log Koa (Koawin est ): 6.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-007 Octanol/air (Koa) model: 4.37E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.97E-006 Mackay model : 2.21E-005 Octanol/air (Koa) model: 3.49E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2857 E-12 cm3/molecule-sec Half-Life = 0.749 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.985 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.32 Log Koc: 1.751 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 0.823 18 1000 Water 15.1 900 1000 Soil 82.7 1.8e+003 1000 Sediment 1.39 8.1e+003 0 Persistence Time: 1.01e+003 hr
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