2-Isopropyl-5-methylcyclohexyl 3-hydroxybutanoate C14H26O3 structure

C14H26O3 structure
Molecular Formula C14H26O3
Average mass 242.354 Da
Density 1.0±0.1 g/cm3
Boiling Point 339.8±15.0 °C at 760 mmHg
Flash Point 132.6±13.2 °C
Molar Refractivity 68.1±0.4 cm3
Polarizability 27.0±0.5 10-24cm3
Surface Tension 34.6±5.0 dyne/cm
Molar Volume 244.7±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 339.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 132.6±13.2 °C
Index of Refraction: 1.469
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.77
ACD/KOC (pH 5.5): 1747.70
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.77
ACD/KOC (pH 7.4): 1747.70
Polar Surface Area: 47 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 244.7±5.0 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) = 3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.1E-005 (Modified Grain method)
 Subcooled liquid VP: 6.2E-005 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): 45.17
 log Kow used: 3.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 225.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.38E-008 atm-m3/mole
 Group Method: 3.15E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.189E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.83 (KowWin est)
 Log Kaw used: -5.584 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.414
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9651
 Biowin2 (Non-Linear Model) : 0.9915
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9638 (weeks )
 Biowin4 (Primary Survey Model) : 3.8565 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5422
 Biowin6 (MITI Non-Linear Model): 0.4033
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2750
 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): 0.00827 Pa (6.2E-005 mm Hg)
 Log Koa (Koawin est ): 9.414
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000363 
 Octanol/air (Koa) model: 0.000637 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0129 
 Mackay model : 0.0282 
 Octanol/air (Koa) model: 0.0485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.3835 E-12 cm3/molecule-sec
 Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.687 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0206 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 98.65
 Log Koc: 1.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec
 Kb Half-Life at pH 8: 315.342 days 
 Kb Half-Life at pH 7: 8.634 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.249 (BCF = 177.6)
 log Kow used: 3.83 (estimated)

 Volatilization from Water:
 Henry LC: 3.15E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.894E+004 hours (1206 days)
 Half-Life from Model Lake : 3.158E+005 hours (1.316E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 22.95 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 22.69 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 0.324 9.37 1000 
 Water 19 360 1000 
 Soil 79 720 1000 
 Sediment 1.68 3.24e+003 0 
 Persistence Time: 628 hr


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