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CAS Num: 000071-36-3
SMILES : OCCCC
CHEM : 1-Butanol
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) = 0.84
Log Kow (Exper. database match) = 0.88
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 113.91 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.78 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.04E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -89.8 deg C
BP (exp database): 118 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): 7.67e+004
log Kow used: 0.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.32e+004 mg/L (25 deg C)
Exper. Ref: TEWARI,YB ET AL. (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61389 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: 9.74E-006 atm-m3/mole (9.87E-001 Pa-m3/mole)
Exper Database: 8.81E-06 atm-m3/mole (8.93E-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: 9.892E-006 atm-m3/mole (1.002E+000 Pa-m3/mole)
VP: 7.78 mm Hg (source: MPBPVP)
WS: 7.67E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.88 (exp database)
Log Kaw used: -3.443 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.323
Log Koa (experimental database): 4.190
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9794
Biowin2 (Non-Linear Model) : 0.9927
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4937 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1393 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8014
Biowin6 (MITI Non-Linear Model): 0.9369
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6495
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): 4.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.36E-009
Octanol/air (Koa) model: 3.8E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.21E-007
Mackay model : 2.69E-007
Octanol/air (Koa) model: 3.04E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8900 E-12 cm3/molecule-sec
Half-Life = 1.552 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.629 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.95E-007 (Junge-Pankow, Mackay avg)
3.04E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.471 L/kg (MCI method)
Log Koc: 0.540 (MCI method)
Koc : 10.01 L/kg (Kow method)
Log Koc: 1.000 (Kow method)
Experimental Log Koc: 0.5 (database)
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) = -1.1665 days (HL = 0.06816 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.169 (BCF = 1.475)
Log BAF Arnot-Gobas method (upper trophic) = 0.169 (BAF = 1.475)
log Kow used: 0.88 (expkow database)
Volatilization from Water:
Henry LC: 8.81E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 58.09 hours (2.421 days)
Half-Life from Model Lake : 705.9 hours (29.41 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.56 30 1000
Water 40.1 208 1000
Soil 55.2 416 1000
Sediment 0.0747 1.87e+003 0
Persistence Time: 240 hr