1-Cyclopropylethanol C5H10O structure

Flashcard maker : Jason Westley

Molecular FormulaC5H10O
Average mass86.132 Da
Density1.0±0.1 g/cm3
Boiling Point123.5±0.0 °C at 760 mmHg
Flash Point30.6±0.0 °C
Molar Refractivity24.6±0.3 cm3
Polarizability9.8±0.5 10-24cm3
Surface Tension37.4±3.0 dyne/cm
Molar Volume86.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -32.1 °C Jean-Claude Bradley Open Melting Point Dataset 24091
    • Experimental Gravity:

      20 g/mL Merck Millipore 2183
      20 g/l Merck Millipore 2183, 814847
  • Gas Chromatography
    • Retention Index (Kovats):

      683 (estimated with error: 41) NIST Spectra mainlib_342706, replib_108509, replib_190001

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

Density: 1.0±0.1 g/cm3
Boiling Point: 123.5±0.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±6.0 kJ/mol
Flash Point: 30.6±0.0 °C
Index of Refraction: 1.482
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 81.86
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.30
ACD/KOC (pH 7.4): 81.86
Polar Surface Area: 20 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 86.3±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) = 1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 119.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -53.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -32.1 deg C
 BP (exp database): 123.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.989e+004
 log Kow used: 1.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 55674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.69E-006 atm-m3/mole
 Group Method: 3.15E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.318E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.07 (KowWin est)
 Log Kaw used: -3.821 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.891
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8653
 Biowin2 (Non-Linear Model) : 0.9480
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1688 (weeks )
 Biowin4 (Primary Survey Model) : 3.8529 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6187
 Biowin6 (MITI Non-Linear Model): 0.7869
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5228
 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): 708 Pa (5.31 mm Hg)
 Log Koa (Koawin est ): 4.891
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.24E-009 
 Octanol/air (Koa) model: 1.91E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.53E-007 
 Mackay model : 3.39E-007 
 Octanol/air (Koa) model: 1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.7877 E-12 cm3/molecule-sec
 Half-Life = 1.217 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.606 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.46E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.94
 Log Koc: 0.595 

 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 = 0.126 (BCF = 1.337)
 log Kow used: 1.07 (estimated)

 Volatilization from Water:
 Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 173.4 hours (7.227 days)
 Half-Life from Model Lake : 1970 hours (82.08 days)

 Removal In Wastewater Treatment:
 Total removal: 2.07 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.87 29.2 1000 
 Water 42.5 360 1000 
 Soil 54.6 720 1000 
 Sediment 0.0864 3.24e+003 0 
 Persistence Time: 366 hr


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