1,2,3,4,5,6-Cyclohexanehexol C6H12O6 structure

C6H12O6 structure
Molecular Formula C6H12O6
Average mass 180.156 Da
Density 2.0±0.1 g/cm3
Boiling Point 291.3±40.0 °C at 760 mmHg
Flash Point 143.4±21.9 °C
Molar Refractivity 37.2±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 101.6±3.0 dyne/cm
Molar Volume 88.4±3.0 cm3

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

Density: 2.0±0.1 g/cm3
Boiling Point: 291.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.6±6.0 kJ/mol
Flash Point: 143.4±21.9 °C
Index of Refraction: 1.784
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -2.11
ACD/LogD (pH 5.5): -2.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 101.6±3.0 dyne/cm
Molar Volume: 88.4±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) = -2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 398.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.33E-010 (Modified Grain method)
 MP (exp database): 249.5 deg C
 Subcooled liquid VP: 3.66E-008 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): 1e+006
 log Kow used: -2.08 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.43e+005 mg/L (19 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 1.01e+004 mg/L (18 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 4.03e+005 mg/L (11 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 143000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 10100.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 403000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.20E-013 atm-m3/mole
 Group Method: 9.30E-030 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.153E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.08 (KowWin est)
 Log Kaw used: -10.883 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.803
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.6142
 Biowin2 (Non-Linear Model) : 0.9992
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.7609 (days )
 Biowin4 (Primary Survey Model) : 4.3645 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2177
 Biowin6 (MITI Non-Linear Model): 0.9291
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.8694
 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): 4.88E-006 Pa (3.66E-008 mm Hg)
 Log Koa (Koawin est ): 8.803
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.615 
 Octanol/air (Koa) model: 0.000156 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.957 
 Mackay model : 0.98 
 Octanol/air (Koa) model: 0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.4755 E-12 cm3/molecule-sec
 Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.054 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -2.08 (estimated)

 Volatilization from Water:
 Henry LC: 3.2E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.456E+009 hours (1.023E+008 days)
 Half-Life from Model Lake : 2.679E+010 hours (1.116E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0145 4.11 1000 
 Water 26.8 55.9 1000 
 Soil 73.1 112 1000 
 Sediment 0.0344 503 0 
 Persistence Time: 123 hr




 

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