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CAS Num: 000464-07-3

SMILES : OC(C(C)(C)C)C

CHEM : 2-Butanol, 3,3-dimethyl-

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

Log Kow (Exper. database match) = 1.48

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 115.66 (Adapted Stein & Brown method)

Melting Pt (deg C): -56.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.84 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 913 (Mean VP of Antoine & Grain methods)

MP (exp database): 5.6 deg C

BP (exp database): 120.4 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.03e+004

log Kow used: 1.48 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.43e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 2.43e+004 mg/L (25 deg C)

Exper. Ref: BEILSTEIN

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: 3.88E-005 atm-m3/mole (3.93E+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: 4.530E-005 atm-m3/mole (4.590E+000 Pa-m3/mole)

VP: 6.84 mm Hg (source: MPBPVP)

WS: 2.03E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.48 (exp database)

Log Kaw used: -3.143 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.623

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6737

Biowin2 (Non-Linear Model) : 0.7216

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9212 (weeks )

Biowin4 (Primary Survey Model) : 3.6763 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5879

Biowin6 (MITI Non-Linear Model): 0.7225

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1505

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): 839 Pa (6.29 mm Hg)

Log Koa (Koawin est ): 4.623

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.58E-009

Octanol/air (Koa) model: 1.03E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.29E-007

Mackay model : 2.86E-007

Octanol/air (Koa) model: 8.24E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.1608 E-12 cm3/molecule-sec

Half-Life = 1.168 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.011 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.08E-007 (Junge-Pankow, Mackay avg)

8.24E-007 (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 : 21.49 L/kg (Kow method)

Log Koc: 1.332 (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 = 0.644 (BCF = 4.401 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9150 days (HL = 0.1216 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.537 (BCF = 3.441)

Log BAF Arnot-Gobas method (upper trophic) = 0.537 (BAF = 3.441)

log Kow used: 1.48 (expkow database)

Volatilization from Water:

Henry LC: 1.76E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 34.66 hours (1.444 days)

Half-Life from Model Lake : 462.8 hours (19.29 days)

Removal In Wastewater Treatment:

Total removal: 2.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.97 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.35 28 1000

Water 41.6 360 1000

Soil 55 720 1000

Sediment 0.0876 3.24e+003 0

Persistence Time: 344 hr

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