2-Bromo-2-methylcyclohexanol C7H13BrO structure

C7H13BrO structure
Molecular Formula C7H13BrO
Average mass 193.081 Da
Density 1.4±0.1 g/cm3
Boiling Point 226.6±33.0 °C at 760 mmHg
Flash Point 90.9±25.4 °C
Molar Refractivity 41.7±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 41.1±3.0 dyne/cm
Molar Volume 136.2±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 226.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 90.9±25.4 °C
Index of Refraction: 1.524
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.56
ACD/KOC (pH 5.5): 344.09
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.56
ACD/KOC (pH 7.4): 344.09
Polar Surface Area: 20 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 136.2±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) = 2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 230.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0092 (Modified Grain method)
 Subcooled liquid VP: 0.0106 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): 1479
 log Kow used: 2.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6559.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.49E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.580E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.36 (KowWin est)
 Log Kaw used: -4.514 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.874
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5843
 Biowin2 (Non-Linear Model) : 0.0083
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7493 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5806 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5550
 Biowin6 (MITI Non-Linear Model): 0.2034
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4735
 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): 1.41 Pa (0.0106 mm Hg)
 Log Koa (Koawin est ): 6.874
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.12E-006 
 Octanol/air (Koa) model: 1.84E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.67E-005 
 Mackay model : 0.00017 
 Octanol/air (Koa) model: 0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.0157 E-12 cm3/molecule-sec
 Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.158 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.91
 Log Koc: 1.299 

 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 = 1.118 (BCF = 13.12)
 log Kow used: 2.36 (estimated)

 Volatilization from Water:
 Henry LC: 7.49E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1088 hours (45.32 days)
 Half-Life from Model Lake : 1.198E+004 hours (499.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.80 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.65 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.712 18.3 1000 
 Water 24.3 900 1000 
 Soil 74.8 1.8e+003 1000 
 Sediment 0.156 8.1e+003 0 
 Persistence Time: 944 hr




 

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