Methacryl alcohol C4H8O structure

C4H8O structure
Molecular Formula C4H8O
Average mass 72.106 Da
Density 0.8±0.1 g/cm3
Boiling Point 116.3±8.0 °C at 760 mmHg
Flash Point 33.3±0.0 °C
Molar Refractivity 21.7±0.3 cm3
Polarizability 8.6±0.5 10-24cm3
Surface Tension 24.4±3.0 dyne/cm
Molar Volume 87.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar H60502
      23-26-37-60 Alfa Aesar H60502
      3 Alfa Aesar H60502
      H226-H315-H319-H335 Alfa Aesar H60502
      Irritant/Flammable SynQuest 2301-1-02
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H60502
      Warning Alfa Aesar H60502
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 41) NIST Spectra mainlib_228994, replib_287, replib_125447
      605 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 513428; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      607 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 513428; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Linear):

      633 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 513428; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 116.3±8.0 °C at 760 mmHg
Vapour Pressure: 9.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±6.0 kJ/mol
Flash Point: 33.3±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.60
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.60
Polar Surface Area: 20 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 87.0±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) = 0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -72.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.757e+004
 log Kow used: 0.76 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.94e+005 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0155e+005 mg/L
 Wat Sol (Exper. database match) = 194000.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.78E-006 atm-m3/mole
 Group Method: 7.39E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.449E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.76 (KowWin est)
 Log Kaw used: -3.445 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.205
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8719
 Biowin2 (Non-Linear Model) : 0.9570
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1998 (weeks )
 Biowin4 (Primary Survey Model) : 3.8732 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7210
 Biowin6 (MITI Non-Linear Model): 0.8759
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7682
 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): 1.85E+003 Pa (13.9 mm Hg)
 Log Koa (Koawin est ): 4.205
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-009 
 Octanol/air (Koa) model: 3.94E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-008 
 Mackay model : 1.29E-007 
 Octanol/air (Koa) model: 3.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 54.9450 E-12 cm3/molecule-sec
 Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.336 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 9.4E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.048
 Log Koc: 0.311 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.76 (estimated)

 Volatilization from Water:
 Henry LC: 8.78E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 57.49 hours (2.396 days)
 Half-Life from Model Lake : 698.4 hours (29.1 days)

 Removal In Wastewater Treatment:
 Total removal: 2.35 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.622 3.88 1000 
 Water 46.1 360 1000 
 Soil 53.2 720 1000 
 Sediment 0.0888 3.24e+003 0 
 Persistence Time: 330 hr




 

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