2,2,4-Trimethyl-1,3-pentanediol
CC(C)C(C(C)(C)CO)O
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
JCTXKRPTIMZBJT-UHFFFAOYSA-N
CSID:8602, http://www.chemspider.com/Chemical-Structure.8602.html (accessed 01:11, Apr 20, 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) = 1.49 Log Kow (Exper. database match) = 1.24 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.19 (Adapted Stein & Brown method) Melting Pt (deg C): 9.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00352 (Modified Grain method) MP (exp database): 51.5 deg C BP (exp database): 232 deg C VP (exp database): 4.50E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00823 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6879 log Kow used: 1.24 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.9e+004 mg/L (25 deg C) Exper. Ref: FLICK,EW (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4462e+005 mg/L Wat Sol (Exper. database match) = 19000.00 Exper. Ref: FLICK,EW (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-007 atm-m3/mole Group Method: 1.07E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.846E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (exp database) Log Kaw used: -4.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8115 Biowin2 (Non-Linear Model) : 0.8092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9838 (weeks ) Biowin4 (Primary Survey Model) : 3.7422 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6167 Biowin6 (MITI Non-Linear Model): 0.7348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1434 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): 1.1 Pa (0.00823 mm Hg) Log Koa (Koawin est ): 5.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E-006 Octanol/air (Koa) model: 1.46E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.87E-005 Mackay model : 0.000219 Octanol/air (Koa) model: 1.17E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6288 E-12 cm3/molecule-sec Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.281 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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 = 0.255 (BCF = 1.798) log Kow used: 1.24 (expkow database) Volatilization from Water: Henry LC: 7.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 990.1 hours (41.25 days) Half-Life from Model Lake : 1.09E+004 hours (454.3 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.51 14.6 1000 Water 40.6 360 1000 Soil 57.8 720 1000 Sediment 0.0866 3.24e+003 0 Persistence Time: 382 hr
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