1,1′-(1,4-Butanediyl)dicyclopentene C14H22 structure

C14H22 structure
Molecular Formula C14H22
Average mass 190.324 Da
Density 0.9±0.1 g/cm3
Boiling Point 277.7±10.0 °C at 760 mmHg
Flash Point 106.4±13.8 °C
Molar Refractivity 61.9±0.3 cm3
Polarizability 24.5±0.5 10-24cm3
Surface Tension 34.2±3.0 dyne/cm
Molar Volume 206.6±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 277.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.6±0.8 kJ/mol
Flash Point: 106.4±13.8 °C
Index of Refraction: 1.511
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4245.63
ACD/KOC (pH 5.5): 13755.44
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4245.63
ACD/KOC (pH 7.4): 13755.44
Polar Surface Area: 0 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 206.6±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) = 6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 266.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 36.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0147 (Modified Grain method)
 Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.02838
 log Kow used: 6.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.86543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.14E-001 atm-m3/mole
 Group Method: 3.88E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.297E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.67 (KowWin est)
 Log Kaw used: 1.400 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.270
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6569
 Biowin2 (Non-Linear Model) : 0.5759
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7786 (weeks )
 Biowin4 (Primary Survey Model) : 3.5731 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4743
 Biowin6 (MITI Non-Linear Model): 0.5561
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0729
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.2747
 BioHC Half-Life (days) : 18.8238

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.51 Pa (0.0188 mm Hg)
 Log Koa (Koawin est ): 5.270
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.2E-006 
 Octanol/air (Koa) model: 4.57E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.32E-005 
 Mackay model : 9.57E-005 
 Octanol/air (Koa) model: 3.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 183.6734 E-12 cm3/molecule-sec
 Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.699 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
 Half-Life = 0.013 Days (at 7E11 mol/cm3)
 Half-Life = 19.189 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.083E+004
 Log Koc: 4.319 

 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 = 4.439 (BCF = 2.75e+004)
 log Kow used: 6.67 (estimated)

 Volatilization from Water:
 Henry LC: 0.0388 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.429 hours
 Half-Life from Model Lake : 131.3 hours (5.469 days)

 Removal In Wastewater Treatment:
 Total removal: 94.47 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 88.44 percent
 Total to Air: 5.34 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0127 0.26 1000 
 Water 4.59 360 1000 
 Soil 32.1 720 1000 
 Sediment 63.3 3.24e+003 0 
 Persistence Time: 1.07e+003 hr




 

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