InChI=1/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	96486
Empirical Formula:	C₁₂H₂₀O₂
Molecular Weight:	196.286
Nominal Mass:	196 Da
Average Mass:	196.286 Da
Monoisotopic Mass:	196.14633 Da

Systematic Name:

1,3,3-trimethylbicyclo[2.2.1]hept-2-yl acetate

SMILES:

O=C(OC2C(C1CCC2(C1)C)(C)C)C Copy

InChI:

InChI=1/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3 Copy

InChIKey:

JUWUWIGZUVEFQB-UHFFFAOYAI

Std. InChI:

InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3 Copy

Std. InChIKey:

JUWUWIGZUVEFQB-UHFFFAOYSA-N

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Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.60	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.6	ACD/LogD (pH 7.4):	3.6
ACD/BCF (pH 5.5):	321.98	ACD/BCF (pH 7.4):	321.98
ACD/KOC (pH 5.5):	2171.25	ACD/KOC (pH 7.4):	2171.25
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.48	Molar Refractivity:	55.34 cm³
Molar Volume:	194.7 cm³	Polarizability:	21.94 10^-24cm³
Surface Tension:	32.6 dyne/cm	Density:	1 g/cm³
Flash Point:	87.4 °C	Enthalpy of Vaporization:	45.62 kJ/mol
Boiling Point:	219.8 °C at 760 mmHg	Vapour Pressure:	0.117 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0752  (Modified Grain method)
    Subcooled liquid VP: 0.0907 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):  23.23
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.361E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -1.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.7015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6929
   Biowin6 (MITI Non-Linear Model):   0.6528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2600
 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):  12.1 Pa (0.0907 mm Hg)
  Log Koa (Koawin est  ): 5.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-007 
       Octanol/air (Koa) model:  9.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.96E-006 
       Mackay model           :  1.98E-005 
       Octanol/air (Koa) model:  7.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4156 E-12 cm3/molecule-sec
      Half-Life =     1.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  497.5
      Log Koc:  2.697 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.270 (BCF = 186.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.05  hours
    Half-Life from Model Lake :      227.1  hours   (9.461 days)

 Removal In Wastewater Treatment:
    Total removal:              27.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.38  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       1.4             34.6         1000       
   Water     13.5            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.29            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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