1-(3,3-Dimethylcyclohexyl)ethanol C10H20O structure

C10H20O structure
Molecular Formula C10H20O
Average mass 156.265 Da
Density 0.9±0.1 g/cm3
Boiling Point 213.8±8.0 °C at 760 mmHg
Flash Point 90.7±8.6 °C
Molar Refractivity 47.8±0.3 cm3
Polarizability 18.9±0.5 10-24cm3
Surface Tension 28.2±3.0 dyne/cm
Molar Volume 178.0±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 213.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 90.7±8.6 °C
Index of Refraction: 1.449
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.85
ACD/KOC (pH 5.5): 1332.94
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.85
ACD/KOC (pH 7.4): 1332.94
Polar Surface Area: 20 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 178.0±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) = 3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 214.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0307 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 278
 log Kow used: 3.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1326.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.52E-005 atm-m3/mole
 Group Method: 2.13E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.271E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.42 (KowWin est)
 Log Kaw used: -3.207 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.627
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6479
 Biowin2 (Non-Linear Model) : 0.5459
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8017 (weeks )
 Biowin4 (Primary Survey Model) : 3.5983 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5179
 Biowin6 (MITI Non-Linear Model): 0.5480
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2106
 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): 3.72 Pa (0.0279 mm Hg)
 Log Koa (Koawin est ): 6.627
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.06E-007 
 Octanol/air (Koa) model: 1.04E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.91E-005 
 Mackay model : 6.45E-005 
 Octanol/air (Koa) model: 8.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.2558 E-12 cm3/molecule-sec
 Half-Life = 0.586 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.031 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.68E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 58.75
 Log Koc: 1.769 

 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 = 1.931 (BCF = 85.34)
 log Kow used: 3.42 (estimated)

 Volatilization from Water:
 Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 35.64 hours (1.485 days)
 Half-Life from Model Lake : 493.6 hours (20.57 days)

 Removal In Wastewater Treatment:
 Total removal: 12.32 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.10 percent
 Total to Air: 1.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.29 14.1 1000 
 Water 23.5 360 1000 
 Soil 74.3 720 1000 
 Sediment 0.888 3.24e+003 0 
 Persistence Time: 460 hr




 

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