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2,5-Dichloroheptane C7H14Cl2 structure

Flashcard maker : Chloe Barnes

C7H14Cl2 structure
Molecular Formula C7H14Cl2
Average mass 169.092 Da
Density 1.0±0.1 g/cm3
Boiling Point 190.3±8.0 °C at 760 mmHg
Flash Point 66.1±14.6 °C
Molar Refractivity 44.1±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 27.1±3.0 dyne/cm
Molar Volume 167.6±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 190.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 66.1±14.6 °C
Index of Refraction: 1.439
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 616.76
ACD/KOC (pH 5.5): 3457.55
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 616.76
ACD/KOC (pH 7.4): 3457.55
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 167.6±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) = 4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 165.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 18.09
 log Kow used: 4.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.00E-002 atm-m3/mole
 Group Method: 1.44E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.337E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.14 (KowWin est)
 Log Kaw used: 0.311 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.829
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4443
 Biowin2 (Non-Linear Model) : 0.0432
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4791 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4026 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2590
 Biowin6 (MITI Non-Linear Model): 0.0754
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3939
 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): 231 Pa (1.73 mm Hg)
 Log Koa (Koawin est ): 3.829
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.3E-008 
 Octanol/air (Koa) model: 1.66E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.7E-007 
 Mackay model : 1.04E-006 
 Octanol/air (Koa) model: 1.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4017 E-12 cm3/molecule-sec
 Half-Life = 3.144 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.732 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.55E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 687.9
 Log Koc: 2.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec
 Kb Half-Life at pH 8: 2.313E+009 years 
 Kb Half-Life at pH 7: 2.313E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.488 (BCF = 307.5)
 log Kow used: 4.14 (estimated)

 Volatilization from Water:
 Henry LC: 0.00144 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.856 hours
 Half-Life from Model Lake : 129.3 hours (5.387 days)

 Removal In Wastewater Treatment:
 Total removal: 56.48 percent
 Total biodegradation: 0.28 percent
 Total sludge adsorption: 31.65 percent
 Total to Air: 24.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.1 75.5 1000 
 Water 9.35 900 1000 
 Soil 84.5 1.8e+003 1000 
 Sediment 3.06 8.1e+003 0 
 Persistence Time: 918 hr


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