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CAS Number: 4221-99-2


CHEM : (2S)-butan-2-ol

MOL FOR: C4 H10 O1

MOL WT : 74.12

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.77

Log Kow (Exper. database match) = 0.61

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

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

Boiling Pt (deg C): 91.76 (Adapted Stein & Brown method)

Melting Pt (deg C): -76.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 20.6 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.74E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -114.7 deg C

BP (exp database): 99.5 deg C

VP (exp database): 6.70E+00 mm Hg (8.93E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.304e+005

log Kow used: 0.61 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.81e+005 mg/L (25 deg C)

Exper. Ref: HEFTER,GT (1984A)

Water Sol (Exper. database match) = 1.25e+005 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0288e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.99E-006 atm-m3/mole (1.01E+000 Pa-m3/mole)

Group Method: 1.62E-005 atm-m3/mole (1.64E+000 Pa-m3/mole)

Exper Database: 9.06E-06 atm-m3/mole (9.18E-001 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: 1.541E-005 atm-m3/mole (1.561E+000 Pa-m3/mole)

VP: 20.6 mm Hg (source: MPBPVP)

WS: 1.3E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.61 (exp database)

Log Kaw used: -3.431 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.041

Log Koa (experimental database): 3.850

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): 893 Pa (6.7 mm Hg)

Log Koa (Exp database): 3.850

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

Mackay model : 3.36E-009

Octanol/air (Koa) model: 1.74E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.21E-007

Mackay model : 2.69E-007

Octanol/air (Koa) model: 1.39E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.9751 E-12 cm3/molecule-sec

Half-Life = 1.072 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.867 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.95E-007 (Junge-Pankow, Mackay avg)

1.39E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.919 L/kg (MCI method)

Log Koc: 0.465 (MCI method)

Koc : 7.097 L/kg (Kow method)

Log Koc: 0.851 (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) = -1.2781 days (HL = 0.05272 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.074 (BCF = 1.185)

Log BAF Arnot-Gobas method (upper trophic) = 0.074 (BAF = 1.185)

log Kow used: 0.61 (expkow database)

Volatilization from Water:

Henry LC: 9.06E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 56.51 hours (2.355 days)

Half-Life from Model Lake : 688.7 hours (28.7 days)

Removal In Wastewater Treatment:

Total removal: 2.36 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.09 26.7 1000

Water 44.5 360 1000

Soil 52.4 720 1000

Sediment 0.0868 3.24e+003 0

Persistence Time: 343 hr

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