ChemSpider 2D Image | butadiene | C4H6

butadiene

  • Molecular FormulaC4H6
  • Average mass54.090 Da
  • Monoisotopic mass54.046951 Da
  • ChemSpider ID7557

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Butadien [German] [ACD/IUPAC Name]
1,3-BUTADIENE [ACD/Index Name] [ACD/IUPAC Name]
1,3-Butadiène [French] [ACD/IUPAC Name]
106-99-0 [RN]
a,g-Butadiene
Buta-1,3-dieen [Dutch]
Buta-1,3-dien [German]
buta-1,3-diene
Butadieen [Dutch]
butadien [Polish]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:39478 [DBID]
181374_ALDRICH [DBID]
181382_ALDRICH [DBID]
200433_ALDRICH [DBID]
200484_ALDRICH [DBID]
295035_ALDRICH [DBID]
383694_ALDRICH [DBID]
418919_ALDRICH [DBID]
434310_ALDRICH [DBID]
434779_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless gas with a mild aromatic or gasoline-like odor. [Note: A liquid below 24F. Shipped as a liquefied compressed gas.] NIOSH EI9275000
      colourless gas, or pressurised liquid (odour TLV 1.6 ppm) Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable. May form explosive mixtures with air. Incompatible with strong oxidizing agents, copper, copper alloys. May contain stabilizer. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 580 mg kg-1 , ORL-MUS LD50 3210 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Extremely Flammable/Carcinogenic/Toxic/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold SynQuest 1300-1-X0, 61454
      F+,T Abblis Chemicals AB1008356
      R12,R45,R46 SynQuest 1300-1-X0
      S45,S53 SynQuest 1300-1-X0
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH EI9275000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH EI9275000
    • Symptoms:

      Irritation eyes, nose, throat; drowsiness, dizziness; liquid: frostbite; teratogenic, reproductive effects; [potential occupational carcinogen] NIOSH EI9275000
    • Target Organs:

      Eyes, respiratory system, central nervous system, reproductive system Cancer Site [hematopoietic cancer] NIOSH EI9275000
    • Incompatibility:

      Phenol, chlorine dioxide, copper, crotonaldehyde [Note: May contain inhibitors (such as tributylcatechol) to prevent self-polymerization. May form explosive peroxides upon exposure to air.] NIOSH EI9275000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Frostbite wash NIOSH EI9275000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1051] TWA 1 ppm ST 5 ppm NIOSH EI9275000
  • Gas Chromatography
    • Retention Index (Kovats):

      399 (estimated with error: 39) NIST Spectra mainlib_18901, replib_18900, replib_61294
      393 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 106990; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      395 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 106990; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      394.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 106990; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      397 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 60 C; CAS no: 106990; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      405 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 106990; Active phase: SE-30; Substrate: Diatoport S; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      400 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 106990; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri
      385.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 106990; Active phase: Squalane; Data type: Kovats RI; Authors: Schroder, I.H., Retention Indices of Hydrocarbons up to C14 for the Stationary Phase Squalane, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 3, 1980, 38-44.) NIST Spectra nist ri
      386 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 106990; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 106990; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      387 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 106990; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      388 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 106990; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      389 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 106990; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
      487 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 106990; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      507 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 130 C; CAS no: 106990; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      395 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 106990; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718., Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C910min)=>20C/min=>90(6min)=>10C/min=>150C(hold); CAS no: 106990; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
      389 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 106990; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      396 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 100 m; Column type: Capillary; CAS no: 106990; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Perkin Elmer Instruments, Detailed hydrocarbon analysis (DHAX) Model 4015, 2002.) NIST Spectra nist ri
      390 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 106990; Active phase: Squalane; Data type: Normal alkane RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 23, 1966, 1-17., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 106990; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 106990; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470.) NIST Spectra nist ri
      392 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 106990; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470.) NIST Spectra nist ri
      393 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 106990; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      398 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 52 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; CAS no: 106990; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Chupalov, A.A.; Zenkevich, I.G., Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls, Zh. Org. Khim., 32(6), 1996, 675-684, In original 675-684.) NIST Spectra nist ri
      412 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 50 C; CAS no: 106990; Active phase: Methyl Silicone; Carrier gas: Nitrogen; Substrate: Celite C-22; Data type: Normal alkane RI; Authors: Huguet, M., Kovats retention indices in the qualitative analysis of light hydrocarbons by gas chromatography, Journees internationales d'etude des methodes de separation immediate et de chromatographie, 1961, 69.) NIST Spectra nist ri
      404 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min=>35=>4C/min=>95C(hold); CAS no: 106990; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
    • Retention Index (Linear):

      403 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 106990; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      395 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 106990; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.5 m; Column type: Packed; Heat rate: 5 K/min; Start T: 60 C; End T: 280 C; CAS no: 106990; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Linear RI; Authors: Fischer, W.G.; Kusch, P., Automatic sampler for Curie-point pyrolysis-gas chromatography with on-column introduction of pyrolysates, J. Chromatogr., 518, 1990, 9-19.) NIST Spectra nist ri

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

Density: 0.6±0.1 g/cm3
Boiling Point: -4.4±0.0 °C at 760 mmHg
Vapour Pressure: 2101.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.5±0.0 kJ/mol
Flash Point: -76.1±0.0 °C
Index of Refraction: 1.389
Molar Refractivity: 20.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.51
ACD/KOC (pH 5.5): 291.92
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.51
ACD/KOC (pH 7.4): 291.92
Polar Surface Area: 0 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 15.9±3.0 dyne/cm
Molar Volume: 84.8±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) =  2.03
    Log Kow (Exper. database match) =  1.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  15.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -123.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -108.9 deg C
    BP  (exp database):  -4.4 deg C
    VP  (exp database):  2.11E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  792.3
       log Kow used: 1.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  735 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1974.2 mg/L
    Wat Sol (Exper. database match) =  735.00
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-002  atm-m3/mole
   Group Method:   7.05E-002  atm-m3/mole
   Exper Database: 7.36E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (exp database)
  Log Kaw used:  0.478  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5884
   Biowin6 (MITI Non-Linear Model):   0.7568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4499
     BioHC Half-Life (days)     :   2.8179

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.81E+005 Pa (2.11E+003 mm Hg)
  Log Koa (Koawin est  ): 1.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-011 
       Octanol/air (Koa) model:  7.98E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-010 
       Mackay model           :  8.53E-010 
       Octanol/air (Koa) model:  6.38E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6000 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 6.19E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.832 (BCF = 6.797)
       log Kow used: 1.99 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0736 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7563  hours   (45.38 min)
    Half-Life from Model Lake :      69.92  hours   (2.913 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.62  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.53  percent
    Total to Air:               96.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.74            3.46         1000       
   Water     90.9            360          1000       
   Soil      3.04            720          1000       
   Sediment  0.317           3.24e+003    0          
     Persistence Time: 67.7 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form