ChemSpider 2D Image | N,N-Dimethylaniline | C8H11N

N,N-Dimethylaniline

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID924

More details:



Featured data source



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

N,N-Dimethylaniline [ACD/IUPAC Name]
121-69-7 [RN]
204-493-5 [EINECS]
7426719369
aniline, N,N-dimethyl-
Benzenamine, N,N-dimethyl- [ACD/Index Name]
dimethylaniline [Wiki]
Dimethylaniline, N,N-
Dimethylaniline, N-N-
N,N-Dimethylanilin [German] [ACD/IUPAC Name]
More...

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

312843_SIGMA [DBID]
39430_FLUKA [DBID]
39440_FLUKA [DBID]
407275_ALDRICH [DBID]
515124_SIAL [DBID]
AI3-17284 [DBID]
C02846 [DBID]
CCRIS 2381 [DBID]
CHEBI:16269 [DBID]
HSDB 1179 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
      Pale yellow, oily liquid with an amine-like odor. [Note: A solid below 36F.] NIOSH BX4725000
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids,acid chlorides, acid anhydrides, chloroformates, halogens. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1.4 mg kg-1 , SKN-RBT LD50 1.8 mg kg-1 , SKN-GPG LD50 >20 ml kg-1 (?) Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-40-51/53 Alfa Aesar A11916
      28-36/37-45-61 Alfa Aesar A11916
      6.1 Alfa Aesar A11916
      Danger Alfa Aesar A11916
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11916
      H301-H311-H331-H351-H411 Alfa Aesar A11916
      P280h-P273-P309-P310-P302+P352 Alfa Aesar A11916
      Safety glasses, good ventilation, gloves. Treat as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Carcinogenic/Light Sensitive/Keep Cold SynQuest 3632-1-01
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BX4725000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BX4725000
    • Symptoms:

      Anoxia symptoms: cyanosis, lassitude (weakness, exhaustion), dizziness, ataxia; methemoglobinemia NIOSH BX4725000
    • Target Organs:

      Blood, kidneys, liver, cardiovascular system NIOSH BX4725000
    • Incompatibility:

      Strong oxidizers, strong acids, benzoyl peroxide NIOSH BX4725000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Quick drench NIOSH BX4725000
    • Exposure Limits:

      NIOSH REL : TWA 5 ppm (25 mg/m 3 ) ST 10 ppm (50 mg/m 3 ) [skin] OSHA PEL ?: TWA 5 ppm (25 mg/m 3 ) [skin] NIOSH BX4725000
    • Chemical Class:

      A tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. ChEBI CHEBI:16269
  • Gas Chromatography
    • Retention Index (Kovats):

      942 (estimated with error: 83) NIST Spectra mainlib_118735, replib_2201, replib_228777
      1083.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 121697; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1094.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 121697; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1074 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 10 m; Column type: Capillary; Start T: 120 C; CAS no: 121697; Active phase: SE-33; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Juvancz, Z.; Cserhati, T.; Markides, K.E.; Bradshaw, J.S.; Lee, M.L., Characterization of some new polysiloxane stationary phases by principal component analysis, Chromatographia, 38(3/4), 1994, 227-231.) NIST Spectra nist ri
      1087 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 121697; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri
      1100 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 121697; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      1103 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 121697; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      1569.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 121697; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXI. Vacuum pyrolysis of poly(m-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid at room temperature, J. Appl. Polym. Sci., 23, 1979, 2837-2854.) NIST Spectra nist ri
      1599 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 121697; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1602 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 121697; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1603 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 121697; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1605 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 121697; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1603.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 121697; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
      1604.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 121697; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1062 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 121697; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      1067 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 121697; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      1073 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 121697; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 121697; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
      1068 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30c (1.5min) => 20C/min => 55C =>6C/min => 200C(10min); CAS no: 121697; Active phase: RSL-150; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buchbauer, G.; Nikiforov, A.; Remberg, B., Headspace constituents of opium, Planta Medica, 60(2), 1994, 181-183.) NIST Spectra nist ri
      1086.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 121697; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1061 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 121697; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1080 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 121697; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1574 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 121697; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
    • Retention Index (Linear):

      1065.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 121697; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1062.07 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Start T: 35 C; End T: 280 C; Start time: 5 min; CAS no: 121697; Active phase: OV-1; Data type: Linear RI; Authors: Knoppel, H.; de Bortoli, M.; Peil, A.; Vissers, H., Reproducibility of Temperature-Programmed Gas Chromatographic Retention Indices with Non-Polar Glass Capillary Columns, J. Chromatogr., 279, 1983, 483-492.) NIST Spectra nist ri
      1062.37 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 35 C; End T: 280 C; Start time: 5 min; CAS no: 121697; Active phase: OV-1; Data type: Linear RI; Authors: Knoppel, H.; de Bortoli, M.; Peil, A.; Vissers, H., Reproducibility of Temperature-Programmed Gas Chromatographic Retention Indices with Non-Polar Glass Capillary Columns, J. Chromatogr., 279, 1983, 483-492.) NIST Spectra nist ri
      1062.71 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; Start time: 5 min; CAS no: 121697; Active phase: OV-1; Phase thickness: 1.1 um; Data type: Linear RI; Authors: Knoppel, H.; de Bortoli, M.; Peil, A.; Schauenburg, H.; Vissers, H., The determination of linear PTGC retention indices for use in environmental organics analysis, Comm. Eur. Communities, Rep. EUR, , 1982, 99-109.) NIST Spectra nist ri
      1063 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 24 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; Start time: 5 min; CAS no: 121697; Active phase: OV-1; Phase thickness: 1.1 um; Data type: Linear RI; Authors: Knoppel, H.; de Bortoli, M.; Peil, A.; Schauenburg, H.; Vissers, H., The determination of linear PTGC retention indices for use in environmental organics analysis, Comm. Eur. Communities, Rep. EUR, , 1982, 99-109.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 10 ft; Column type: Packed; Heat rate: 20 K/min; Start T: 100 C; End T: 250 C; CAS no: 121697; Active phase: SE-30; Carrier gas: He; Substrate: Celite 560; Data type: Linear RI; Authors: Haken, J.K.; McKay, T.R., The gas chromatographic analysis of N,N1-Dialkyl anilines and vinyl monomers in polyester resins, J. Gas Chromatogr., , 1966, 132-133.) NIST Spectra nist ri
      1104 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 121697; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1086 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 121697; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 193.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.550
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 27.76
ACD/KOC (pH 5.5): 341.64
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.57
ACD/KOC (pH 7.4): 474.68
Polar Surface Area: 3 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 127.4±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) =  2.17
    Log Kow (Exper. database match) =  2.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2.5 deg C
    BP  (exp database):  193.45 deg C
    VP  (exp database):  7.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1058
       log Kow used: 2.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1450 mg/L (25 deg C)
        Exper. Ref:  HUYSKENS,P ET AL. (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5568.4 mg/L
    Wat Sol (Exper. database match) =  1450.00
       Exper. Ref:  HUYSKENS,P ET AL. (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.68E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.535E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (exp database)
  Log Kaw used:  -2.634  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.7035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3087
   Biowin6 (MITI Non-Linear Model):   0.2363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6569
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 4.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.08
      Log Koc:  1.887 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (expkow database)

 Volatilization from Water:
    Henry LC:  5.68E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.47  hours
    Half-Life from Model Lake :      228.3  hours   (9.514 days)

 Removal In Wastewater Treatment:
    Total removal:               5.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                2.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           1.64         1000       
   Water     24.3            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 719 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form