ChemSpider 2D Image | 2,4,5-T isooctyl ester | C16H21Cl3O3

2,4,5-T isooctyl ester

  • Molecular FormulaC16H21Cl3O3
  • Average mass367.695 Da
  • Monoisotopic mass366.055634 Da
  • ChemSpider ID17215748

More details:






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

(2,4,5-Trichlorophénoxy)acétate de 3-éthylhexyle [French] [ACD/IUPAC Name]
2,4,5-T isooctyl ester
246-700-1 [EINECS]
25168-15-4 [RN]
3-Ethylhexyl (2,4,5-trichlorophenoxy)acetate [ACD/IUPAC Name]
3-Ethylhexyl-(2,4,5-trichlorphenoxy)acetat [German] [ACD/IUPAC Name]
acetic acid, (2,4,5-trichlorophenoxy)-, 3-ethylhexyl ester
Acetic acid, 2-(2,4,5-trichlorophenoxy)-, 3-ethylhexyl ester [ACD/Index Name]
2,4,5-Trichlorophenoxyacetic acid isooctyl ester
3-ETHYLHEXYL 2-(2,4,5-TRICHLOROPHENOXY)ACETATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 421.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 144.9±26.3 °C
Index of Refraction: 1.515
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51314.08
ACD/KOC (pH 5.5): 81878.41
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51314.08
ACD/KOC (pH 7.4): 81878.41
Polar Surface Area: 36 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 301.7±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.47E-005 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):  0.006048
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-005  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.040E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -3.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3313
   Biowin2 (Non-Linear Model)     :   0.1266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8489  (months      )
   Biowin4 (Primary Survey Model) :   3.1273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4388
   Biowin6 (MITI Non-Linear Model):   0.0978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3808
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.00307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9622 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.738E+004
      Log Koc:  4.240 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.622 (BCF = 4.192e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.57  hours   (3.024 days)
    Half-Life from Model Lake :      952.4  hours   (39.68 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           18.4         1000       
   Water     1.61            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.6e+003 hr




                    

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