1,2-Bis(chloromethyl)naphthalene C12H10Cl2 structure

Flashcard maker : Ben Stevenson

Molecular Formula C12H10Cl2
Average mass 225.114 Da
Density 1.3±0.1 g/cm3
Boiling Point 357.4±22.0 °C at 760 mmHg
Flash Point 182.8±15.7 °C
Molar Refractivity 63.6±0.3 cm3
Polarizability 25.2±0.5 10-24cm3
Surface Tension 44.3±3.0 dyne/cm
Molar Volume 178.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.3±0.1 g/cm3
Boiling Point: 357.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 182.8±15.7 °C
Index of Refraction: 1.630
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 719.86
ACD/KOC (pH 5.5): 3862.08
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 719.86
ACD/KOC (pH 7.4): 3862.08
Polar Surface Area: 0 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 178.9±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) = 4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 342.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.53E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000197 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): 2.72
 log Kow used: 4.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.60006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.95E-005 atm-m3/mole
 Group Method: 2.03E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.933E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.77 (KowWin est)
 Log Kaw used: -2.488 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.258
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4176
 Biowin2 (Non-Linear Model) : 0.0200
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3553 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3217 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0175
 Biowin6 (MITI Non-Linear Model): 0.0083
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2195
 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): 0.0263 Pa (0.000197 mm Hg)
 Log Koa (Koawin est ): 7.258
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000114 
 Octanol/air (Koa) model: 4.45E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00411 
 Mackay model : 0.00905 
 Octanol/air (Koa) model: 0.000356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.1727 E-12 cm3/molecule-sec
 Half-Life = 0.705 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.459 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.875E+004
 Log Koc: 4.273 

 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 = 2.974 (BCF = 942.2)
 log Kow used: 4.77 (estimated)

 Volatilization from Water:
 Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 434.3 hours (18.09 days)
 Half-Life from Model Lake : 4863 hours (202.6 days)

 Removal In Wastewater Treatment:
 Total removal: 69.12 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 68.47 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.487 16.9 1000 
 Water 13.3 900 1000 
 Soil 67.8 1.8e+003 1000 
 Sediment 18.4 8.1e+003 0 
 Persistence Time: 1.31e+003 hr




 

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