Pinane C10H18 structure

C10H18 structure
Molecular Formula C10H18
Average mass 138.250 Da
Density 0.8±0.1 g/cm3
Boiling Point 157.0±7.0 °C at 760 mmHg
Flash Point 36.0±11.7 °C
Molar Refractivity 44.4±0.3 cm3
Polarizability 17.6±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 163.6±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 157.0±7.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 36.0±11.7 °C
Index of Refraction: 1.455
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 870.15
ACD/KOC (pH 5.5): 4423.45
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 870.15
ACD/KOC (pH 7.4): 4423.45
Polar Surface Area: 0 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 163.6±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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 149.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19 (Mean VP of Antoine & Grain methods)
MP (exp database): -53 deg C
BP (exp database): 169 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.731
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.58799 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.49E-001 atm-m3/mole
Group Method: 1.86E-001 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.421E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: 1.154 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4978
Biowin2 (Non-Linear Model) : 0.3368
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6815 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4948 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4662
Biowin6 (MITI Non-Linear Model): 0.3347
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0214
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8033
BioHC Half-Life (days) : 63.5732
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 267 Pa (2 mm Hg)
Log Koa (Koawin est ): 3.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-008 
Octanol/air (Koa) model: 3.85E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-007 
Mackay model : 9E-007 
Octanol/air (Koa) model: 3.08E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6803 E-12 cm3/molecule-sec
Half-Life = 1.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.53E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1204
Log Koc: 3.081 
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 = 2.653 (BCF = 449.3)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 0.349 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.202 hours
Half-Life from Model Lake : 111.7 hours (4.654 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.43 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 28.46 percent
Total to Air: 70.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.73 19.2 1000 
Water 41.6 900 1000 
Soil 26.5 1.8e+003 1000 
Sediment 22.2 8.1e+003 0 
Persistence Time: 187 hr

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