InChI=1/C16H16O3/c1-12-8-9-15(13(2)10-12)19-16(17)11-18-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3691646
Empirical Formula:	C₁₆H₁₆O₃
Molecular Weight:	256.2964
Nominal Mass:	256 Da
Average Mass:	256.2964 Da
Monoisotopic Mass:	256.109944 Da

Systematic Name:

(2,4-dimethylphenyl) 2-phenoxyacetate

SMILES:

O=C(Oc1ccc(cc1C)C)COc2ccccc2 Copy

InChI:

InChI=1/C16H16O3/c1-12-8-9-15(13(2)10-12)19-16(17)11-18-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3 Copy

InChIKey:

AKWKOYXJADOCNW-UHFFFAOYAP

Std. InChI:

InChI=1S/C16H16O3/c1-12-8-9-15(13(2)10-12)19-16(17)11-18-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3 Copy

Std. InChIKey:

AKWKOYXJADOCNW-UHFFFAOYSA-N

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Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.09	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.09	ACD/LogD (pH 7.4):	4.09
ACD/BCF (pH 5.5):	758.75	ACD/BCF (pH 7.4):	758.75
ACD/KOC (pH 5.5):	4010.31	ACD/KOC (pH 7.4):	4010.31
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.557	Molar Refractivity:	73.49 cm³
Molar Volume:	228 cm³	Polarizability:	29.13 10^-24cm³
Surface Tension:	40.7 dyne/cm	Density:	1.124 g/cm³
Flash Point:	163.7 °C	Enthalpy of Vaporization:	63.77 kJ/mol
Boiling Point:	388.5 °C at 760 mmHg	Vapour Pressure:	3.06E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  9.688
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.152E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1690
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6867
   Biowin6 (MITI Non-Linear Model):   0.7110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0769
 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):  0.0132 Pa (9.89E-005 mm Hg)
  Log Koa (Koawin est  ): 7.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00815 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3029 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3432
      Log Koc:  3.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.037E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.339  hours  
  Kb Half-Life at pH 7:       2.641  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.323 (BCF = 210.3)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        389  hours   (16.21 days)
    Half-Life from Model Lake :       4377  hours   (182.4 days)

 Removal In Wastewater Treatment:
    Total removal:              27.06  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.66  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           7.71         1000       
   Water     17              900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.41            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

SimBioSys LASSO