Perfluoro-n-heptane C7F16 structure

C7F16 structure
Molecular Formula C7F16
Average mass 388.049 Da
Density 1.7±0.1 g/cm3
Boiling Point 83.9±8.0 °C at 760 mmHg
Flash Point 16.7±10.2 °C
Molar Refractivity 36.9±0.3 cm3
Polarizability 14.6±0.5 10-24cm3
Surface Tension 11.7±3.0 dyne/cm
Molar Volume 231.6±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 83.9±8.0 °C at 760 mmHg
Vapour Pressure: 82.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: 16.7±10.2 °C
Index of Refraction: 1.252
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17766.85
ACD/KOC (pH 5.5): 38322.86
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17766.85
ACD/KOC (pH 7.4): 38322.86
Polar Surface Area: 0 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 11.7±3.0 dyne/cm
Molar Volume: 231.6±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) = 6.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 76.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -73.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 87.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -78 deg C
BP (exp database): 82.5 deg C
VP (exp database): 7.64E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0007116
log Kow used: 6.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8846e-005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.67E+004 atm-m3/mole
Group Method: 2.45E+005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.271E+004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.99 (KowWin est)
Log Kaw used: 6.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.393
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.3977
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.2551 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.9719 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1738
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8351
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.02E+004 Pa (76.4 mm Hg)
Log Koa (Koawin est ): 0.393
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E-010 
Octanol/air (Koa) model: 6.07E-013 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.06E-008 
Mackay model : 2.36E-008 
Octanol/air (Koa) model: 4.85E-011 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.71E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.729E+005
Log Koc: 5.675 
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 = 4.679 (BCF = 4.773e+004)
log Kow used: 6.99 (estimated)
Volatilization from Water:
Henry LC: 9.67E+004 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.01 hours
Half-Life from Model Lake : 187.1 hours (7.796 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 100.00 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 59.74 percent
Total to Air: 40.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.2 1e+005 1000 
Water 1.41 4.32e+003 1000 
Soil 0.0131 8.64e+003 1000 
Sediment 97.4 3.89e+004 0 
Persistence Time: 5.76e+003 hr

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