ChemSpider 2D Image | Butyl methyl phthalate | C13H16O4

Butyl methyl phthalate

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID33674

More details:






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

1,2-Benzenedicarboxylic acid, butyl methyl ester [ACD/Index Name]
1-Butyl 2-methyl 1,2-benzenedicarboxylate
34006-76-3 [RN]
Butyl methyl phthalate [ACD/IUPAC Name]
Butyl-methyl-phthalat [German] [ACD/IUPAC Name]
Methyl butyl phthalate
Phtalate de butyle et de méthyle [French] [ACD/IUPAC Name]
Phthalic acid, butyl methyl ester
1,2-BENZENEDICARBOXYLIC ACID BUTYL METHYLESTER
1-butyl 2-methyl benzene-1,2-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-03342 [DBID]
  • Miscellaneous
    • Toxicity:

      Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0194
  • Gas Chromatography
    • Retention Index (Kovats):

      1738 (estimated with error: 47) NIST Spectra mainlib_163613, replib_309048
    • Retention Index (Normal Alkane):

      1663 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 34006763; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 160.9±8.5 °C
Index of Refraction: 1.505
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.92
ACD/KOC (pH 5.5): 1862.72
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.92
ACD/KOC (pH 7.4): 1862.72
Polar Surface Area: 53 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 214.7±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00224  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.97
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-007  atm-m3/mole
   Group Method:   1.65E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -4.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0919
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2558  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2338  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8787
   Biowin6 (MITI Non-Linear Model):   0.9172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3992
 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):  0.299 Pa (0.00224 mm Hg)
  Log Koa (Koawin est  ): 7.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000363 
       Mackay model           :  0.000803 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9264 E-12 cm3/molecule-sec
      Half-Life =     2.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.7
      Log Koc:  2.367 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.202E-002  L/mol-sec
  Kb Half-Life at pH 8:     111.391  days   
  Kb Half-Life at pH 7:       3.050  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.715 (BCF = 51.91)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5456  hours   (227.3 days)
    Half-Life from Model Lake : 5.965E+004  hours   (2485 days)

 Removal In Wastewater Treatment:
    Total removal:               7.08  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       2.33            52.1         1000       
   Water     22.7            208          1000       
   Soil      74.6            416          1000       
   Sediment  0.361           1.87e+003    0          
     Persistence Time: 361 hr




                    

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