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CAS Num: 000594-60-5
SMILES : CC(O)(C)C(C)C
CHEM : 2,3-Dimethyl-2-butanol
MOL FOR: C6 H14 O1
MOL WT : 102.18
------------------------------ 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) = 1.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 104.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -60.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.62 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.02E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -14 deg C
BP (exp database): 118.4 deg C
VP (exp database): 3.20E+00 mm Hg (4.27E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.486e+004
log Kow used: 1.64 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.35e+004 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29435 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-005 atm-m3/mole (1.78E+000 Pa-m3/mole)
Group Method: 2.50E-005 atm-m3/mole (2.54E+000 Pa-m3/mole)
Exper Database: 9.98E-06 atm-m3/mole (1.01E+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: 6.894E-005 atm-m3/mole (6.986E+000 Pa-m3/mole)
VP: 7.62 mm Hg (source: MPBPVP)
WS: 1.49E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.64 (KowWin est)
Log Kaw used: -3.389 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.029
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5150
Biowin2 (Non-Linear Model) : 0.4587
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7613 (weeks )
Biowin4 (Primary Survey Model) : 3.5469 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4268
Biowin6 (MITI Non-Linear Model): 0.4882
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0177
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): 427 Pa (3.2 mm Hg)
Log Koa (Koawin est ): 5.029
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E-009
Octanol/air (Koa) model: 2.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.54E-007
Mackay model : 5.62E-007
Octanol/air (Koa) model: 2.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.8802 E-12 cm3/molecule-sec
Half-Life = 1.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.454 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.08E-007 (Junge-Pankow, Mackay avg)
2.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.55 L/kg (MCI method)
Log Koc: 0.816 (MCI method)
Koc : 26.35 L/kg (Kow method)
Log Koc: 1.421 (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 = 0.748 (BCF = 5.599 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8047 days (HL = 0.1568 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.670 (BCF = 4.68)
Log BAF Arnot-Gobas method (upper trophic) = 0.670 (BAF = 4.68)
log Kow used: 1.64 (estimated)
Volatilization from Water:
Henry LC: 9.98E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 60.33 hours (2.514 days)
Half-Life from Model Lake : 742.9 hours (30.96 days)
Removal In Wastewater Treatment:
Total removal: 2.57 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.12 28.9 1000
Water 41.5 360 1000
Soil 55.3 720 1000
Sediment 0.0874 3.24e+003 0
Persistence Time: 356 hr