ChemSpider 2D Image | Tripropylene glycol | C9H20O4

Tripropylene glycol

  • Molecular FormulaC9H20O4
  • Average mass192.253 Da
  • Monoisotopic mass192.136154 Da
  • ChemSpider ID30225

More details:

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

Tripropylene glycol
1-Propanol, 2-[2-(2-hydroxypropoxy)propoxy]- [ACD/Index Name]
2-[2-(2-Hydroxypropoxy)propoxy]-1-propanol [ACD/IUPAC Name]
2-[2-(2-Hydroxypropoxy)propoxy]-1-propanol [German] [ACD/IUPAC Name]
2-[2-(2-Hydroxypropoxy)propoxy]-1-propanol [French] [ACD/IUPAC Name]
2-[2-(2-Hydroxypropoxy)propoxy]propan-1-ol
246-466-0 [EINECS]
24800-44-0 [RN]
MFCD00014405 [MDL number]
Tri(propylene glycol)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-14657 [DBID]
BRN 2235421 [DBID]
HSDB 2655 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.8±6.0 kJ/mol
Flash Point: 131.2±21.8 °C
Index of Refraction: 1.452
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.55
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.55
Polar Surface Area: 59 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 186.0±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000482  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < -30 deg C
    BP  (exp database):  271 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.269e+005
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-011  atm-m3/mole
   Group Method:   3.30E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.609E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -8.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2788
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0769  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8098  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4629
   Biowin6 (MITI Non-Linear Model):   0.4543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0712
 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):  0.0665 Pa (0.000499 mm Hg)
  Log Koa (Koawin est  ): 8.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-005 
       Octanol/air (Koa) model:  2.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00163 
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2816 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+007  hours   (4.577E+005 days)
    Half-Life from Model Lake : 1.198E+008  hours   (4.993E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00174         4.56         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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