ChemSpider 2D Image | (+/-)-Epichlorohydrin | C3H5ClO

(±)-Epichlorohydrin

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID13837112

More details:

Featured data source
The Merck Index Online

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

(±)-Epichlorohydrin
(±)-1-Chloro-2,3-epoxypropane
(±)-1-Chloro-2,3-epoxypropane
(±)-2-(Chloromethyl)oxirane
(Chloromethyl)ethylene oxide
(DL)-α-epichlorohydrin
106-89-8 [RN]
13403-37-7 [RN]
2-(Chlormethyl)oxiran [German] [ACD/IUPAC Name]
2-(Chloromethyl)oxirane [ACD/IUPAC Name]
More...

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

08OOR508C0 [DBID]
UNII:08OOR508C0 [DBID]
02578_FLUKA [DBID]
106-89-8; 13403-37-7 [DBID]
240699_ALDRICH [DBID]
442580_SUPELCO [DBID]
481386_ALDRICH [DBID]
E1055_ALDRICH [DBID]
NSC 6747 [DBID]
RCRA waste number U041 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless liquid with a slightly irritating, chloroform-like odor. NIOSH TX4900000
      colourless liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Unstable. Flammable - note wide explosion limits and low flash point. Vapours may flow along surfaces to source of ignition. Contact withstrong oxidisers may lead to fire. Incompatible with strong aci ds,strong bases, strong oxidizing agents, metal salts, amines, aluminium,chlorine and a variety of chlorine compounds, most common metals. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 90 mg kg-1, SKN-RBT LD50 515 mg kg-1, IVN-RAT LD50 154 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      45-10-23/24/25-34-43 Alfa Aesar A15823
      53-45 Alfa Aesar A15823
      6.1 Alfa Aesar A15823
      Danger Alfa Aesar A15823
      DANGER: FLAMMABLE, POISON, CORROSIVE, irritant Alfa Aesar A15823
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A15823
      H301-H311-H331-H350-H314-H226-H317 Alfa Aesar A15823
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A15823
      Safety glasses, gloves, good ventilation. Handle as a possiblecancer hazard. OU Chemical Safety Data (No longer updated) More details

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TX4900000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TX4900000

    • Symptoms:

      Irritation eyes, skin with deep pain; nausea, vomiting; abdominal pain; respiratory distress, cough; cyanosis; reproductive effects; [potential occupational carcinogen] NIOSH TX4900000

    • Target Organs:

      Eyes, skin, respiratory system, kidneys, liver, reproductive system Cancer Site [in animals: nasal cancer] NIOSH TX4900000

    • Incompatibility:

      Strong oxidizers, strong acids, certain salts, caustics, zinc, aluminum, water [Note: May polymerize in presence of strong acids and bases, particularly when hot.] NIOSH TX4900000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH TX4900000

    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: TWA 5 ppm (19 mg/m 3 ) [skin] NIOSH TX4900000

    • Chemical Class:

      An epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37144, CHEBI:37144
  • Gas Chromatography

    • Retention Index (Kovats):

      635 (estimated with error: 89) NIST Spectra mainlib_228862, mainlib_108490, mainlib_108489, replib_780, replib_63664, replib_341339
      700 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 13403377; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      720 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 13403377; Active phase: Silicon High Vacuum Grease (obsolete); Carrier gas: H2; Substrate: Celite; Data type: Kovats RI; Authors: Janak, J.; Jonas, J.; Kratochvil, M., Identification of some acetals of the tetrahydrofurane sereis by gas chromatography with the aid of the Kovats indices, Collect. Czech. Chem. Commun., 30, 1965, 265-276.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      708 (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: 13403377; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13403377; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      691.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 13403377; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      691.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 13403377; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      691 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 13403377; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      695 (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: 13403377; 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
      730 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 13403377; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13403377; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1174.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 13403377; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1205 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 13403377; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 116.1±0.0 °C at 760 mmHg
Vapour Pressure: 22.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 20.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.48
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.48
Polar Surface Area: 13 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 76.7±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) =  0.63
    Log Kow (Exper. database match) =  0.45
       Exper. Ref:  Deneer,JW et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  117 deg C
    VP  (exp database):  1.64E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.063e+004
       log Kow used: 0.45 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.59e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64047 mg/L
    Wat Sol (Exper. database match) =  65900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-005  atm-m3/mole
   Group Method:   2.62E-006  atm-m3/mole
   Exper Database: 3.04E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.304E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (exp database)
  Log Kaw used:  -2.906  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2447
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8129  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5210
   Biowin6 (MITI Non-Linear Model):   0.4121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5096
 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):  2.19E+003 Pa (16.4 mm Hg)
  Log Koa (Koawin est  ): 3.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  5.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  4.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5643 E-12 cm3/molecule-sec
      Half-Life =    18.953 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.491
      Log Koc:  0.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.321E-004  L/mol-sec
  Ka Half-Life at pH 7:     347.450  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (expkow database)

 Volatilization from Water:
    Henry LC:  3.04E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      19.51  hours
    Half-Life from Model Lake :      293.5  hours   (12.23 days)

 Removal In Wastewater Treatment:
    Total removal:               3.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.6            583          1000       
   Water     43.5            360          1000       
   Soil      44.8            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 334 hr

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