ChemSpider 2D Image | (Octyloxy)acetic acid | C10H20O3

(Octyloxy)acetic acid

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID26345

More details:

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

(Octyloxy)acetic acid [ACD/IUPAC Name]
(Octyloxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-(octyloxy)- [ACD/Index Name]
Acide (octyloxy)acétique [French] [ACD/IUPAC Name]
MFCD11196116 [MDL number]
(OCTYLOXY)ACETIC ACID|2-(OCTYLOXY)ACETIC ACID
[63632-58-6] [RN]
2-(Octyloxy)acetic acid
2-(Octyloxy)aceticacid
2-octoxyacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS017673 [DBID]
AIDS-017673 [DBID]
NSC294114 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 303.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±6.0 kJ/mol
    Flash Point: 111.7±13.9 °C
    Index of Refraction: 1.444
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 12.47
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 194.6±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000836  (Modified Grain method)
    Subcooled liquid VP: 0.00257 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):  548.3
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2301.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-007  atm-m3/mole
   Group Method:   9.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -4.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4917
   Biowin2 (Non-Linear Model)     :   0.3527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4374  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2210  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7304
   Biowin6 (MITI Non-Linear Model):   0.8283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5762
 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):  0.343 Pa (0.00257 mm Hg)
  Log Koa (Koawin est  ): 7.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-006 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000316 
       Mackay model           :  0.0007 
       Octanol/air (Koa) model:  0.000837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7900 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2436  hours   (101.5 days)
    Half-Life from Model Lake : 2.669E+004  hours   (1112 days)

 Removal In Wastewater Treatment:
    Total removal:               4.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            11.3         1000       
   Water     27              208          1000       
   Soil      71.4            416          1000       
   Sediment  0.233           1.87e+003    0          
     Persistence Time: 297 hr

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