Isopropyl cyclohexanecarboxylate C10H18O2 structure

C10H18O2 structure
Molecular Formula C10H18O2
Average mass 170.249 Da
Density 1.0±0.1 g/cm3
Boiling Point 202.7±8.0 °C at 760 mmHg
Flash Point 74.9±6.0 °C
Molar Refractivity 47.8±0.3 cm3
Polarizability 19.0±0.5 10-24cm3
Surface Tension 32.1±3.0 dyne/cm
Molar Volume 177.5±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 202.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 74.9±6.0 °C
Index of Refraction: 1.452
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.13
ACD/KOC (pH 5.5): 1409.86
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.13
ACD/KOC (pH 7.4): 1409.86
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 177.5±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) = 3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 207.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.246 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 56.85
 log Kow used: 3.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 503.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.62E-004 atm-m3/mole
 Group Method: 3.70E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.693E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.55 (KowWin est)
 Log Kaw used: -1.639 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.189
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8407
 Biowin2 (Non-Linear Model) : 0.9907
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9631 (weeks )
 Biowin4 (Primary Survey Model) : 3.8311 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6106
 Biowin6 (MITI Non-Linear Model): 0.7406
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1223
 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): 30.1 Pa (0.226 mm Hg)
 Log Koa (Koawin est ): 5.189
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.96E-008 
 Octanol/air (Koa) model: 3.79E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.6E-006 
 Mackay model : 7.96E-006 
 Octanol/air (Koa) model: 3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.4137 E-12 cm3/molecule-sec
 Half-Life = 0.937 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.245 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.78E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 221.1
 Log Koc: 2.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.602E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.553 years 
 Kb Half-Life at pH 7: 25.532 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.035 (BCF = 108.3)
 log Kow used: 3.55 (estimated)

 Volatilization from Water:
 Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.396 hours
 Half-Life from Model Lake : 146.5 hours (6.102 days)

 Removal In Wastewater Treatment:
 Total removal: 25.80 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 13.12 percent
 Total to Air: 12.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.68 22.5 1000 
 Water 18.1 360 1000 
 Soil 78.3 720 1000 
 Sediment 0.891 3.24e+003 0 
 Persistence Time: 420 hr


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