ChemSpider 2D Image | MFCD00018840 | C5H10Cl2

MFCD00018840

  • Molecular FormulaC5H10Cl2
  • Average mass141.039 Da
  • Monoisotopic mass140.015961 Da
  • ChemSpider ID62567

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Dichlor-3-methylbutan [German] [ACD/IUPAC Name]
1,3-DICHLORO-3-METHYLBUTANE [ACD/IUPAC Name]
1,3-Dichloro-3-méthylbutane [French] [ACD/IUPAC Name]
624-96-4 [RN]
Butane, 1,3-dichloro-3-methyl- [ACD/Index Name]
MFCD00018840
1,3-Dichloro-3-methyl butane
210-873-1 [EINECS]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 145.5±0.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 36.4±14.6 °C
Index of Refraction: 1.434
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.35
ACD/KOC (pH 5.5): 811.02
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.35
ACD/KOC (pH 7.4): 811.02
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 133.9±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  146.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  155.3
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.581E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  0.065  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2737
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3654
 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):  571 Pa (4.28 mm Hg)
  Log Koa (Koawin est  ): 3.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-009 
       Octanol/air (Koa) model:  3.27E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-007 
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  2.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0448 E-12 cm3/molecule-sec
      Half-Life =    10.237 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.195E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.545E+011  years  
  Kb Half-Life at pH 7: 3.545E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.759 (BCF = 57.44)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.0284 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.236  hours
    Half-Life from Model Lake :      113.1  hours   (4.711 days)

 Removal In Wastewater Treatment:
    Total removal:              91.90  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.02  percent
    Total to Air:               87.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.6            246          1000       
   Water     41.3            900          1000       
   Soil      22.7            1.8e+003     1000       
   Sediment  1.45            8.1e+003     0          
     Persistence Time: 190 hr

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