2-Methyl-1-propanol
CC(C)CO
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
CSID:6312, http://www.chemspider.com/Chemical-Structure.6312.html (accessed 02:40, Nov 29, 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) = 0.77 Log Kow (Exper. database match) = 0.76 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 99.58 (Adapted Stein & Brown method) Melting Pt (deg C): -74.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods) MP (exp database): -108 deg C BP (exp database): 107.8 deg C VP (exp database): 1.05E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.712e+004 log Kow used: 0.76 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.5e+004 mg/L (25 deg C) Exper. Ref: VALVANI,SC ET AL. (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0288e+005 mg/L Wat Sol (Exper. database match) = 85000.00 Exper. Ref: VALVANI,SC ET AL. (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-006 atm-m3/mole Group Method: 1.17E-005 atm-m3/mole Exper Database: 9.78E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.346E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (exp database) Log Kaw used: -3.398 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.158 Log Koa (experimental database): 3.930 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8710 Biowin2 (Non-Linear Model) : 0.9558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1953 (weeks ) Biowin4 (Primary Survey Model) : 3.8702 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6523 Biowin6 (MITI Non-Linear Model): 0.8530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6698 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): 1.4E+003 Pa (10.5 mm Hg) Log Koa (Exp database): 3.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-009 Octanol/air (Koa) model: 2.09E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-008 Mackay model : 1.71E-007 Octanol/air (Koa) model: 1.67E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8816 E-12 cm3/molecule-sec Half-Life = 1.554 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.651 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.24E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.048 Log Koc: 0.311 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 = 0.500 (BCF = 3.162) log Kow used: 0.76 (expkow database) Volatilization from Water: Henry LC: 9.78E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 52.42 hours (2.184 days) Half-Life from Model Lake : 644 hours (26.83 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.89 37.3 1000 Water 44.7 360 1000 Soil 51.3 720 1000 Sediment 0.0862 3.24e+003 0 Persistence Time: 343 hr
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