2-Allyl-1,3-cyclopentadiene C8H10 structure

C8H10 structure
Molecular Formula C8H10
Average mass 106.165 Da
Density 0.9±0.1 g/cm3
Boiling Point 132.5±10.0 °C at 760 mmHg
Flash Point 15.3±13.8 °C
Molar Refractivity 35.9±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 27.9±3.0 dyne/cm
Molar Volume 122.5±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 132.5±10.0 °C at 760 mmHg
Vapour Pressure: 10.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.5±0.8 kJ/mol
Flash Point: 15.3±13.8 °C
Index of Refraction: 1.499
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.45
ACD/KOC (pH 5.5): 1061.33
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.45
ACD/KOC (pH 7.4): 1061.33
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 122.5±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) = 3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 136.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): -49.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.09 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 24.95
 log Kow used: 3.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 127.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.31E-001 atm-m3/mole
 Group Method: 5.23E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.090E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.65 (KowWin est)
 Log Kaw used: 0.729 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.921
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6970
 Biowin2 (Non-Linear Model) : 0.8177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9646 (weeks )
 Biowin4 (Primary Survey Model) : 3.6946 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5026
 Biowin6 (MITI Non-Linear Model): 0.5739
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3009
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6051
 BioHC Half-Life (days) : 4.0281

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.12E+003 Pa (8.41 mm Hg)
 Log Koa (Koawin est ): 2.921
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.68E-009 
 Octanol/air (Koa) model: 2.05E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.66E-008 
 Mackay model : 2.14E-007 
 Octanol/air (Koa) model: 1.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 217.8318 E-12 cm3/molecule-sec
 Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.589 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 101.199997 E-17 cm3/molecule-sec
 Half-Life = 0.011 Days (at 7E11 mol/cm3)
 Half-Life = 16.307 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.55E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 517.8
 Log Koc: 2.714 

 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 = 2.109 (BCF = 128.4)
 log Kow used: 3.65 (estimated)

 Volatilization from Water:
 Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.167 hours
 Half-Life from Model Lake : 99.13 hours (4.13 days)

 Removal In Wastewater Treatment:
 Total removal: 70.71 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 11.81 percent
 Total to Air: 58.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0636 0.221 1000 
 Water 21.2 360 1000 
 Soil 77.5 720 1000 
 Sediment 1.28 3.24e+003 0 
 Persistence Time: 297 hr


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