InChI=1/C10H12O2/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	22544
Empirical Formula:	C₁₀H₁₂O₂
Molecular Weight:	164.2011
Nominal Mass:	164 Da
Average Mass:	164.2011 Da
Monoisotopic Mass:	164.08373 Da

Systematic Name:

p-tolyl propanoate

SMILES:

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

InChI:

InChI=1/C10H12O2/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 Copy

InChIKey:

YFHVPIIQKCJXMO-UHFFFAOYAV

Std. InChI:

InChI=1S/C10H12O2/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 Copy

Std. InChIKey:

YFHVPIIQKCJXMO-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.55	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.55	ACD/LogD (pH 7.4):	2.55
ACD/BCF (pH 5.5):	50.76	ACD/BCF (pH 7.4):	50.76
ACD/KOC (pH 5.5):	578.62	ACD/KOC (pH 7.4):	578.62
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.5	Molar Refractivity:	47.05 cm³
Molar Volume:	159.8 cm³	Polarizability:	18.65 10^-24cm³
Surface Tension:	34 dyne/cm	Density:	1.027 g/cm³
Flash Point:	90.5 °C	Enthalpy of Vaporization:	46.81 kJ/mol
Boiling Point:	231.5 °C at 760 mmHg	Vapour Pressure:	0.0622 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0624  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  372.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -2.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8982
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6915
   Biowin6 (MITI Non-Linear Model):   0.8128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2009
 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):  7.91 Pa (0.0593 mm Hg)
  Log Koa (Koawin est  ): 5.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-007 
       Octanol/air (Koa) model:  2.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-005 
       Mackay model           :  3.04E-005 
       Octanol/air (Koa) model:  2.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3317 E-12 cm3/molecule-sec
      Half-Life =     2.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.9
      Log Koc:  2.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.367E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.889  days   
  Kb Half-Life at pH 7:     108.889  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.324 (BCF = 21.07)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.205  hours
    Half-Life from Model Lake :      207.9  hours   (8.661 days)

 Removal In Wastewater Treatment:
    Total removal:               8.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                4.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.66            59.3         1000       
   Water     23.5            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.203           3.24e+003    0          
     Persistence Time: 418 hr

SimBioSys LASSO