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CAS Num: 000106-97-8
SMILES : C(CC)C
CHEM : Butane
MOL FOR: C4 H10
MOL WT : 58.12
------------------------------ 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) = 2.31
Log Kow (Exper. database match) = 2.89
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 19.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -120.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.81E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.41E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -138.2 deg C
BP (exp database): -0.5 deg C
VP (exp database): 1.82E+03 mm Hg (2.43E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 135.6
log Kow used: 2.89 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 61.2 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62.475 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.69E-001 atm-m3/mole (9.82E+004 Pa-m3/mole)
Group Method: 8.48E-001 atm-m3/mole (8.59E+004 Pa-m3/mole)
Exper Database: 9.50E-01 atm-m3/mole (9.63E+004 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: 4.286E-001 atm-m3/mole (4.343E+004 Pa-m3/mole)
VP: 1.81E+003 mm Hg (source: MPBPVP)
WS: 136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (exp database)
Log Kaw used: 1.589 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.301
Log Koa (experimental database): 1.530
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8283
Biowin2 (Non-Linear Model) : 0.9825
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3691 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0329 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6389
Biowin6 (MITI Non-Linear Model): 0.8514
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4112
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5392
BioHC Half-Life (days) : 3.4614
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.43E+005 Pa (1.82E+003 mm Hg)
Log Koa (Exp database): 1.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-011
Octanol/air (Koa) model: 8.32E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.47E-010
Mackay model : 9.89E-010
Octanol/air (Koa) model: 6.65E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.6322 E-12 cm3/molecule-sec
Half-Life = 4.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 48.762 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.18E-010 (Junge-Pankow, Mackay avg)
6.65E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.6 L/kg (MCI method)
Log Koc: 1.598 (MCI method)
Koc : 322 L/kg (Kow method)
Log Koc: 2.508 (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 = 1.574 (BCF = 37.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2252 days (HL = 0.5954 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.789 (BCF = 61.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.789 (BAF = 61.48)
log Kow used: 2.89 (expkow database)
Volatilization from Water:
Henry LC: 0.95 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.7784 hours (46.70 min)
Half-Life from Model Lake : 72.42 hours (3.017 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.73 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 2.03 percent
Total to Air: 97.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 48.4 101 1000
Water 50.6 208 1000
Soil 0.804 416 1000
Sediment 0.159 1.87e+003 0
Persistence Time: 96.4 hr