4-Chloro-3-ethylphenol C8H9ClO structure

C8H9ClO structure
Molecular Formula C8H9ClO
Average mass 156.609 Da
Density 1.2±0.1 g/cm3
Boiling Point 248.1±20.0 °C at 760 mmHg
Flash Point 103.9±21.8 °C
Molar Refractivity 42.6±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 40.6±3.0 dyne/cm
Molar Volume 132.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 248.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 103.9±21.8 °C
Index of Refraction: 1.555
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.97
ACD/KOC (pH 5.5): 1391.65
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.94
ACD/KOC (pH 7.4): 1383.40
Polar Surface Area: 20 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 132.6±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) = 3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 240.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 47.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0117 (Modified Grain method)
 Subcooled liquid VP: 0.0186 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): 503
 log Kow used: 3.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1343.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.09E-007 atm-m3/mole
 Group Method: 9.30E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.793E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (KowWin est)
 Log Kaw used: -4.604 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.804
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6610
 Biowin2 (Non-Linear Model) : 0.5634
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6280 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4276 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2860
 Biowin6 (MITI Non-Linear Model): 0.1868
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0269
 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): 2.48 Pa (0.0186 mm Hg)
 Log Koa (Koawin est ): 7.804
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.21E-006 
 Octanol/air (Koa) model: 1.56E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.37E-005 
 Mackay model : 9.68E-005 
 Octanol/air (Koa) model: 0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.4204 E-12 cm3/molecule-sec
 Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.049 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1387
 Log Koc: 3.142 

 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 = 1.761 (BCF = 57.64)
 log Kow used: 3.20 (estimated)

 Volatilization from Water:
 Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 789.1 hours (32.88 days)
 Half-Life from Model Lake : 8714 hours (363.1 days)

 Removal In Wastewater Treatment:
 Total removal: 7.85 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.66 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.389 10.1 1000 
 Water 18.5 900 1000 
 Soil 80.4 1.8e+003 1000 
 Sediment 0.665 8.1e+003 0 
 Persistence Time: 1.06e+003 hr




 

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