1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene C14H20 structure

C14H20 structure
Molecular Formula C14H20
Average mass 188.309 Da
Density 0.9±0.1 g/cm3
Boiling Point 250.6±10.0 °C at 760 mmHg
Flash Point 101.2±7.1 °C
Molar Refractivity 61.7±0.3 cm3
Polarizability 24.5±0.5 10-24cm3
Surface Tension 30.2±3.0 dyne/cm
Molar Volume 213.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-21063]
    • Safety:

      20/21/22 Novochemy
      [NC-21063]
      20/21/36/37/39 Novochemy
      [NC-21063]
      GHS07; GHS09 Novochemy
      [NC-21063]
      H304; H332 Novochemy
      [NC-21063]
      Harmful/Irritant SynQuest 1700-1-X3, 62444
      P332+P313; P305+P351+P338 Novochemy
      [NC-21063]
      R22 Novochemy
      [NC-21063]
      Warning Novochemy
      [NC-21063]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 250.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.8±0.8 kJ/mol
Flash Point: 101.2±7.1 °C
Index of Refraction: 1.491
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7850.66
ACD/KOC (pH 5.5): 21358.20
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7850.66
ACD/KOC (pH 7.4): 21358.20
Polar Surface Area: 0 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 213.1±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) = 5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 43.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0218 (Modified Grain method)
 Subcooled liquid VP: 0.0323 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): 0.68
 log Kow used: 5.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.99835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-002 atm-m3/mole
 Group Method: 2.94E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.944E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.70 (KowWin est)
 Log Kaw used: -0.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.890
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2900
 Biowin2 (Non-Linear Model) : 0.0426
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3588 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2692 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3611
 Biowin6 (MITI Non-Linear Model): 0.2532
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7724
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7723
 BioHC Half-Life (days) : 5.9192

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.31 Pa (0.0323 mm Hg)
 Log Koa (Koawin est ): 5.890
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.97E-007 
 Octanol/air (Koa) model: 1.91E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.52E-005 
 Mackay model : 5.57E-005 
 Octanol/air (Koa) model: 1.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.6487 E-12 cm3/molecule-sec
 Half-Life = 1.237 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.841 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.108E+004
 Log Koc: 4.045 

 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 = 3.689 (BCF = 4883)
 log Kow used: 5.70 (estimated)

 Volatilization from Water:
 Henry LC: 0.00294 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.674 hours
 Half-Life from Model Lake : 133.3 hours (5.555 days)

 Removal In Wastewater Treatment:
 Total removal: 91.24 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 86.52 percent
 Total to Air: 4.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.85 29.7 1000 
 Water 4.56 900 1000 
 Soil 52.6 1.8e+003 1000 
 Sediment 42 8.1e+003 0 
 Persistence Time: 1.64e+003 hr




 

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