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CAS Num: 014898-79-4
SMILES : OC(C)CC
CHEM : 2-BUTANOL, (R)-
MOL FOR: C4 H10 O1
MOL WT : 74.12
------------------------------ 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) = 0.77
Log Kow (Exper. database match) = 0.61
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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)
Exper. Ref: BEILSTEIN
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