InChI=1/C13H18O2/c1-4-5-13(14)15-12-8-6-11(7-9-12)10(2)3/h6-10H,4-5H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	192422
Empirical Formula:	C₁₃H₁₈O₂
Molecular Weight:	206.2808
Nominal Mass:	206 Da
Average Mass:	206.2808 Da
Monoisotopic Mass:	206.13068 Da

Systematic Name:

(4-isopropylphenyl) butanoate

SMILES:

O=C(Oc1ccc(cc1)C(C)C)CCC Copy

InChI:

InChI=1/C13H18O2/c1-4-5-13(14)15-12-8-6-11(7-9-12)10(2)3/h6-10H,4-5H2,1-3H3 Copy

InChIKey:

CWZGOVYUUVPPKQ-UHFFFAOYAU

Std. InChI:

InChI=1S/C13H18O2/c1-4-5-13(14)15-12-8-6-11(7-9-12)10(2)3/h6-10H,4-5H2,1-3H3 Copy

Std. InChIKey:

CWZGOVYUUVPPKQ-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.492	Molar Refractivity:	61.04 cm³
Molar Volume:	210.1 cm³	Polarizability:	24.19 10^-24cm³
Surface Tension:	32.9 dyne/cm	Density:	0.981 g/cm³
Flash Point:	102.5 °C	Enthalpy of Vaporization:	51.66 kJ/mol
Boiling Point:	278 °C at 760 mmHg	Vapour Pressure:	0.00438 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00537  (Modified Grain method)
    Subcooled liquid VP: 0.00708 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):  14.75
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.882E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -2.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8087  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5654
   Biowin6 (MITI Non-Linear Model):   0.6630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3581
 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):  0.944 Pa (0.00708 mm Hg)
  Log Koa (Koawin est  ): 6.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-006 
       Octanol/air (Koa) model:  2.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  2.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3446 E-12 cm3/molecule-sec
      Half-Life =     1.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1276
      Log Koc:  3.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.397E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.242  days   
  Kb Half-Life at pH 7:     182.424  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.402 (BCF = 252.1)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000222 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.254  hours
    Half-Life from Model Lake :      177.7  hours   (7.406 days)

 Removal In Wastewater Treatment:
    Total removal:              36.91  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    30.01  percent
    Total to Air:                6.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.19            34.9         1000       
   Water     18.2            360          1000       
   Soil      76.2            720          1000       
   Sediment  2.47            3.24e+003    0          
     Persistence Time: 450 hr

SimBioSys LASSO