ChemSpider 2D Image | 871J6YOR8Q | C8H7NS

871J6YOR8Q

  • Molecular FormulaC8H7NS
  • Average mass149.213 Da
  • Monoisotopic mass149.029922 Da
  • ChemSpider ID2256

More details:






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

(Isothiocyanatomethyl)benzene [ACD/IUPAC Name]
(Isothiocyanatométhyl)benzène [French] [ACD/IUPAC Name]
(Isothiocyanatomethyl)benzol [German] [ACD/IUPAC Name]
210-753-9 [EINECS]
622-78-6 [RN]
871J6YOR8Q
a-Isothiocyanatotoluene
Benzene, (isothiocyanatomethyl)- [ACD/Index Name]
Benzyl isothiocyanate
Toluene, α-isothiocyanato-
More...

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

13505_FLUKA [DBID]
252492_ALDRICH [DBID]
AI3-02736 [DBID]
BRN 0386135 [DBID]
C03098 [DBID]
CCRIS 3145 [DBID]
CHEBI:17484 [DBID]
DivK1c_006780 [DBID]
e2 [DBID]
KBio1_001724 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Pale yellowish liquid; Strong penetrating aroma Food and Agriculture Organization of the United Nations Benzyl isothiocyanate
    • Safety:

      20/21/22-34-40-42/43 Alfa Aesar A15008
      20/21/22-36/37/38-42/43 LKT Labs [B1653]
      23-26-36/37/39-45 Alfa Aesar A15008
      8 Alfa Aesar A15008
      Corrosive/Harmful/Store under Nitrogen SynQuest 69536, 7768-1-X2
      Danger Alfa Aesar A15008
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A15008
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A15008
      H302 H312 H332 H315 H319 H335 H334 H317 LKT Labs [B1653]
      H334-H351-H314-H302-H312-H332-H317 Alfa Aesar A15008
      MOISTURE SENSITIVE, LACHRYMATOR, TOXIC Matrix Scientific 005639
      P260-P285-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15008
      Xn, Xi LKT Labs [B1653]
    • Target Organs:

      Others TargetMol T1082
    • Chemical Class:

      aromatic Microsource [01503006]
    • Drug Status:

      INN Microsource [01503006]
    • Compound Source:

      Tropaeolum majus, Lepidium sativum and other Cruciferae Microsource [01503006]
    • Bio Activity:

      Others TargetMol T1082
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1335 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 70 C; End T: 220 C; CAS no: 622786; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nyegue, M.; Ndoye, F.; Zollo, P.-H.A.; Etoa, F.-X.; Agnaniet, H.; Menut, C., Chemical and biological evaluation of essential oil of Pentadiplandra brazzeana (Nail.) roots from Cameroon, Adv. Phytoterapy Res., , 2009, 91-107.) NIST Spectra nist ri
      1318 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; CAS no: 622786; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri
      1334 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 40 min; CAS no: 622786; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds, Flavour Fragr. J., 21, 2006, 107-110.) NIST Spectra nist ri
      1317 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 622786; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M., The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon, Flavour Fragr. J., 18, 2003, 207-210.) NIST Spectra nist ri
      1346.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 185 C; End time: 50 min; Start time: 10 min; CAS no: 622786; Active phase: SF-96; Data type: Normal alkane RI; Authors: Flath, R.A.; Forrey, R.R., Volatile components of papaya (Carica papaya L., solo variety), J. Agric. Food Chem., 25(1), 1977, 103-109.) NIST Spectra nist ri
      1353 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 622786; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Nishiguchi, T.; Yamafuji, C., Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey, Flavour Fragr. J., 20, 2005, 158-160.) NIST Spectra nist ri
      1389 (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: 30 K/min; Start T: 90 C; End T: 200 C; End time: 10 min; CAS no: 622786; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robledo, N.; Arzuffi, R., Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masas, Rev. Latinoamericana Quim., 32(1), 2004, 30-36.) NIST Spectra nist ri
      1361 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 622786; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri
      1367.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 1.83 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; End T: 350 C; CAS no: 622786; Active phase: UCW-98; Carrier gas: N2; Substrate: Diatoport (80-100 mesh); Data type: Normal alkane RI; Authors: Komanova, E.; Knoppova, V.; Koman, V.; Malinova, A., The gas chromatography of isothiocyanates and 3-substituted rhodanines, J. Chromatogr., 62, 1971, 132-134.) NIST Spectra nist ri
      2131 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 622786; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M., The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon, Flavour Fragr. J., 18, 2003, 207-210.) NIST Spectra nist ri
    • Retention Index (Linear):

      1318 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 622786; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      1317 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 622786; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 0.1 min; CAS no: 622786; Active phase: DB-1; Data type: Linear RI; Authors: Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O., Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety), J. Agric. Food Chem., 38(4), 1990, 1060-1063.) NIST Spectra nist ri
      1359 (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: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 622786; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      2109 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 622786; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri
      2107 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 622786; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri
      2071 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 622786; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) 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: 243.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 100.4±26.5 °C
Index of Refraction: 1.560
Molar Refractivity: 47.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.99
ACD/KOC (pH 5.5): 1499.60
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.99
ACD/KOC (pH 7.4): 1499.60
Polar Surface Area: 44 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 35.7±7.0 dyne/cm
Molar Volume: 146.0±7.0 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) =  3.01
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Modified Grain method)
    BP  (exp database):  243 deg C
    VP  (exp database):  1.53E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  153.1
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  109 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.99 mg/L
    Wat Sol (Exper. database match) =  109.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  -1.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.9364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2536
   Biowin6 (MITI Non-Linear Model):   0.2132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 5.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7791 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.9
      Log Koc:  2.146 

 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 = 1.733 (BCF = 54.1)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000251 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.096  hours
    Half-Life from Model Lake :      147.1  hours   (6.129 days)

 Removal In Wastewater Treatment:
    Total removal:              16.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.77  percent
    Total to Air:                9.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.25            44.4         1000       
   Water     19.6            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.443           3.24e+003    0          
     Persistence Time: 418 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Modified Grain method)
    BP  (exp database):  243 deg C
    VP  (exp database):  1.53E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  153.1
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  109 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.99 mg/L
    Wat Sol (Exper. database match) =  109.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  -1.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.9364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2536
   Biowin6 (MITI Non-Linear Model):   0.2132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 5.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7791 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.9
      Log Koc:  2.146 

 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 = 1.733 (BCF = 54.1)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000251 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.096  hours
    Half-Life from Model Lake :      147.1  hours   (6.129 days)

 Removal In Wastewater Treatment:
    Total removal:              16.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.77  percent
    Total to Air:                9.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.25            44.4         1000       
   Water     19.6            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.443           3.24e+003    0          
     Persistence Time: 418 hr




                    

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