Pentane C5H12 structure

C5H12 structure
Molecular Formula C5H12
Average mass 72.149 Da
Density 0.6±0.1 g/cm3
Boiling Point 35.2±3.0 °C at 760 mmHg
Flash Point -49.4±0.0 °C
Molar Refractivity 25.2±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 18.7±3.0 dyne/cm
Molar Volume 111.1±3.0 cm3

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

Density: 0.6±0.1 g/cm3
Boiling Point: 35.2±3.0 °C at 760 mmHg
Vapour Pressure: 526.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.9±0.8 kJ/mol
Flash Point: -49.4±0.0 °C
Index of Refraction: 1.371
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.40
ACD/KOC (pH 5.5): 1111.85
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.40
ACD/KOC (pH 7.4): 1111.85
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 18.7±3.0 dyne/cm
Molar Volume: 111.1±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) = 2.80
 Log Kow (Exper. database match) = 3.39
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 46.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): -106.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 513 (Mean VP of Antoine & Grain methods)
 MP (exp database): -129.7 deg C
 BP (exp database): 36 deg C
 VP (exp database): 5.14E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 49.76
 log Kow used: 3.39 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 38 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22.52 mg/L
 Wat Sol (Exper. database match) = 38.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.29E+000 atm-m3/mole
 Group Method: 1.20E+000 atm-m3/mole
 Exper Database: 1.25E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.787E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.39 (exp database)
 Log Kaw used: 1.708 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.682
 Log Koa (experimental database): 1.960

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8216
 Biowin2 (Non-Linear Model) : 0.9787
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3381 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0127 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6466
 Biowin6 (MITI Non-Linear Model): 0.8545
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4372
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6056
 BioHC Half-Life (days) : 4.0332

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.85E+004 Pa (514 mm Hg)
 Log Koa (Exp database): 1.960
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.38E-011 
 Octanol/air (Koa) model: 2.24E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-009 
 Mackay model : 3.5E-009 
 Octanol/air (Koa) model: 1.79E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0452 E-12 cm3/molecule-sec
 Half-Life = 2.644 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.729 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.54E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 1.910 (BCF = 81.34)
 log Kow used: 3.39 (expkow database)

 Volatilization from Water:
 Henry LC: 1.25 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8672 hours (52.03 min)
 Half-Life from Model Lake : 80.68 hours (3.362 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.80 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 5.53 percent
 Total to Air: 94.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.1 65.2 1000 
 Water 54 208 1000 
 Soil 2.49 416 1000 
 Sediment 1.33 1.87e+003 0 
 Persistence Time: 90.2 hr




 

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