ChemSpider 2D Image | (+/-)-alpha-Terpinyl acetate | C12H20O2

(±)-α-Terpinyl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID99681

More details:






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

(±)-α-Terpinyl acetate
(±)-?-terpinyl acetate
(±)-2-(4-Methyl-3-cyclohexen-1-yl)-2-propanylacetat
(±)-a-Terpinyl acetate
(±)-α-Terpineol acetate
1-Methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl acetate
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl acetate [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl-acetat [German] [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propyl acetate
201-265-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

496J6JBI0K [DBID]
86487_FLUKA [DBID]
AIDS017643 [DBID]
AIDS-017643 [DBID]
C12300 [DBID]
FEMA 3047 [DBID]
PubChem Substance ID 24891849 [DBID]
T3M2S9HES8 [DBID]
W304700_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 239.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 83.0±17.1 °C
Index of Refraction: 1.467
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.84
ACD/KOC (pH 5.5): 3180.51
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.84
ACD/KOC (pH 7.4): 3180.51
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 204.0±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) =  4.34
    Log Kow (Exper. database match) =  3.96
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0497  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.97
       log Kow used: 3.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-003  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.767E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (exp database)
  Log Kaw used:  -1.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6190
   Biowin6 (MITI Non-Linear Model):   0.5964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0387
 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):  6.33 Pa (0.0475 mm Hg)
  Log Koa (Koawin est  ): 5.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-007 
       Octanol/air (Koa) model:  5.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-005 
       Mackay model           :  3.79E-005 
       Octanol/air (Koa) model:  4.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7335 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  531.9
      Log Koc:  2.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.022E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.148  years  
  Kb Half-Life at pH 7:      21.483  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.349 (BCF = 223.5)
       log Kow used: 3.96 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.472  hours
    Half-Life from Model Lake :      220.8  hours   (9.2 days)

 Removal In Wastewater Treatment:
    Total removal:              31.28  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.42  percent
    Total to Air:                3.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0319          0.517        1000       
   Water     13.2            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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