1-Bromo-6-ethoxyhexane C8H17BrO structure

C8H17BrO structure
Molecular Formula C8H17BrO
Average mass 209.124 Da
Density 1.2±0.1 g/cm3
Boiling Point 215.6±23.0 °C at 760 mmHg
Flash Point 89.2±29.2 °C
Molar Refractivity 48.6±0.3 cm3
Polarizability 19.3±0.5 10-24cm3
Surface Tension 30.2±3.0 dyne/cm
Molar Volume 180.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 215.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 89.2±29.2 °C
Index of Refraction: 1.452
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.84
ACD/KOC (pH 5.5): 1031.60
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.84
ACD/KOC (pH 7.4): 1031.60
Polar Surface Area: 9 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 180.1±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) = 3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.303 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 53.33
 log Kow used: 3.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 156.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.44E-004 atm-m3/mole
 Group Method: 6.89E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.563E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.36 (KowWin est)
 Log Kaw used: -1.653 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.013
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2545
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7573 (weeks )
 Biowin4 (Primary Survey Model) : 3.5717 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5345
 Biowin6 (MITI Non-Linear Model): 0.2407
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0403
 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): 37.3 Pa (0.28 mm Hg)
 Log Koa (Koawin est ): 5.013
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.04E-008 
 Octanol/air (Koa) model: 2.53E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.9E-006 
 Mackay model : 6.43E-006 
 Octanol/air (Koa) model: 2.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.8783 E-12 cm3/molecule-sec
 Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.148 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.67E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.8
 Log Koc: 1.972 

 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 = 1.885 (BCF = 76.73)
 log Kow used: 3.36 (estimated)

 Volatilization from Water:
 Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 13.76 hours
 Half-Life from Model Lake : 271.4 hours (11.31 days)

 Removal In Wastewater Treatment:
 Total removal: 13.23 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 9.88 percent
 Total to Air: 3.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.32 12.3 1000 
 Water 21.9 360 1000 
 Soil 76 720 1000 
 Sediment 0.734 3.24e+003 0 
 Persistence Time: 444 hr




 

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