n-Butane C4H10 structure

C4H10 structure
Molecular Formula C4H10
Average mass 58.122 Da
Density 0.6±0.1 g/cm3
Boiling Point -1.7±3.0 °C at 760 mmHg
Flash Point -70.9±6.6 °C
Molar Refractivity 20.6±0.3 cm3
Polarizability 8.2±0.5 10-24cm3
Surface Tension 16.7±3.0 dyne/cm
Molar Volume 94.6±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.6±0.1 g/cm3
Boiling Point: -1.7±3.0 °C at 760 mmHg
Vapour Pressure: 1918.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.4±0.0 kJ/mol
Flash Point: -70.9±6.6 °C
Index of Refraction: 1.354
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.90
ACD/KOC (pH 5.5): 546.85
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.90
ACD/KOC (pH 7.4): 546.85
Polar Surface Area: 0 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 16.7±3.0 dyne/cm
Molar Volume: 94.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 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 v1.42):
 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)
 MP (exp database): -138.2 deg C
 BP (exp database): -0.5 deg C
 VP (exp database): 1.82E+03 mm Hg 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
 Wat Sol (Exper. database match) = 61.20
 Exper. Ref: MCAULIFFE,C (1966)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.69E-001 atm-m3/mole
 Group Method: 8.48E-001 atm-m3/mole
 Exper Database: 9.50E-01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.286E-001 atm-m3/mole

 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,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.525 (BCF = 33.52)
 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 47.9 101 1000 
 Water 50.1 208 1000 
 Soil 1.38 416 1000 
 Sediment 0.531 1.87e+003 0 
 Persistence Time: 97.3 hr


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