ChemSpider 2D Image | 2,2-Dichlorooctanoic acid | C8H14Cl2O2

2,2-Dichlorooctanoic acid

  • Molecular FormulaC8H14Cl2O2
  • Average mass213.102 Da
  • Monoisotopic mass212.037079 Da
  • ChemSpider ID2006721

More details:

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

2,2-Dichloroctansäure [German] [ACD/IUPAC Name]
2,2-Dichlorooctanoic acid [ACD/IUPAC Name]
Acide 2,2-dichlorooctanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 2,2-dichloro- [ACD/Index Name]
102272-30-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 285.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 57.7±6.0 kJ/mol
Flash Point: 126.3±21.8 °C
Index of Refraction: 1.477
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 178.0±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):  281.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00166  (Modified Grain method)
    Subcooled liquid VP: 0.00516 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):  27.35
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -4.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4205
   Biowin2 (Non-Linear Model)     :   0.0493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.2307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3920
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.688 Pa (0.00516 mm Hg)
  Log Koa (Koawin est  ): 8.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.0175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3625 E-12 cm3/molecule-sec
      Half-Life =     1.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.94
      Log Koc:  1.799 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2299  hours   (95.8 days)
    Half-Life from Model Lake :  2.52E+004  hours   (1050 days)

 Removal In Wastewater Treatment:
    Total removal:              36.85  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            40.3         1000       
   Water     20.9            360          1000       
   Soil      73.7            720          1000       
   Sediment  3.62            3.24e+003    0          
     Persistence Time: 556 hr

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