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CAS Num: 000075-85-4
SMILES : OC(CC)(C)C
CHEM : 2-Butanol, 2-methyl-
MOL FOR: C5 H12 O1
MOL WT : 88.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.22
Log Kow (Exper. database match) = 0.89
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 95.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -60.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.36E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -9.1 deg C
BP (exp database): 102.4 deg C
VP (exp database): 1.67E+01 mm Hg (2.23E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.07e+004
log Kow used: 0.89 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.1e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52180 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-005 atm-m3/mole (1.34E+000 Pa-m3/mole)
Group Method: 1.47E-005 atm-m3/mole (1.49E+000 Pa-m3/mole)
Exper Database: 1.38E-05 atm-m3/mole (1.40E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.904E-005 atm-m3/mole (2.942E+000 Pa-m3/mole)
VP: 17.7 mm Hg (source: MPBPVP)
WS: 7.07E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.89 (exp database)
Log Kaw used: -3.249 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5216
Biowin2 (Non-Linear Model) : 0.5084
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7922 (weeks )
Biowin4 (Primary Survey Model) : 3.5671 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5682
Biowin6 (MITI Non-Linear Model): 0.7042
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2891
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): 2.23E+003 Pa (16.7 mm Hg)
Log Koa (Koawin est ): 4.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-009
Octanol/air (Koa) model: 3.38E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-008
Mackay model : 1.08E-007
Octanol/air (Koa) model: 2.7E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.8901 E-12 cm3/molecule-sec
Half-Life = 2.187 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.247 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.82E-008 (Junge-Pankow, Mackay avg)
2.7E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.138 L/kg (MCI method)
Log Koc: 0.617 (MCI method)
Koc : 10.14 L/kg (Kow method)
Log Koc: 1.006 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0285 days (HL = 0.09365 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.187 (BCF = 1.538)
Log BAF Arnot-Gobas method (upper trophic) = 0.187 (BAF = 1.538)
log Kow used: 0.89 (expkow database)
Volatilization from Water:
Henry LC: 1.38E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 40.79 hours (1.7 days)
Half-Life from Model Lake : 523.7 hours (21.82 days)
Removal In Wastewater Treatment:
Total removal: 2.63 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.83 52.5 1000
Water 42.8 360 1000
Soil 52.3 720 1000
Sediment 0.0858 3.24e+003 0
Persistence Time: 348 hr