5-Bromo-2-pentanol C5H11BrO structure

C5H11BrO structure
Molecular Formula C5H11BrO
Average mass 167.044 Da
Density 1.4±0.1 g/cm3
Boiling Point 195.2±23.0 °C at 760 mmHg
Flash Point 84.9±12.3 °C
Molar Refractivity 34.4±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 35.1±3.0 dyne/cm
Molar Volume 122.1±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 195.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.2±6.0 kJ/mol
Flash Point: 84.9±12.3 °C
Index of Refraction: 1.476
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 175.32
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.57
ACD/KOC (pH 7.4): 175.32
Polar Surface Area: 20 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 122.1±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) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 186.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.162 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8801
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11057 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.64E-007 atm-m3/mole
Group Method: 4.35E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.046E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -4.404 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.004
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7806
Biowin2 (Non-Linear Model) : 0.0636
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0189 (weeks )
Biowin4 (Primary Survey Model) : 3.7716 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5711
Biowin6 (MITI Non-Linear Model): 0.3451
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1605
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): 19.2 Pa (0.144 mm Hg)
Log Koa (Koawin est ): 6.004
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56E-007 
Octanol/air (Koa) model: 2.48E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.64E-006 
Mackay model : 1.25E-005 
Octanol/air (Koa) model: 1.98E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.9222 E-12 cm3/molecule-sec
Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.752 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.07E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.966
Log Koc: 0.843 
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 = 0.534 (BCF = 3.417)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 4.35E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1741 hours (72.54 days)
Half-Life from Model Lake : 1.91E+004 hours (795.8 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.79 23.5 1000 
Water 35 360 1000 
Soil 63.1 720 1000 
Sediment 0.0881 3.24e+003 0 
Persistence Time: 428 hr

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