Allyl 2,3-epoxypropyl ether

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Boiling Point:

Experimental Vapor Pressure:

2 mmHg NIOSH RR0875000

Experimental Flash Point:

Experimental Freezing Point:

-148 °F (-100 °C) NIOSH RR0875000
Experimental Refraction Index:

1.433 Alfa Aesar L11634

1.433 Sigma-Aldrich ALDRICH-A32608
Experimental Solubility:

13-15 g/100g Wikidata Q2467070

14% NIOSH RR0875000

14.0 g/100g Wikidata Q2467070

Stability:

Toxicity:

ORL-MUS LD50 390 mg kg-1, SKN-RBT LD50 2550 mg kg-1 OU Chemical Safety Data (No longer updated) More details

Safety:

First-Aid:

Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH RR0875000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH RR0875000
Symptoms:

Irritation eyes, skin, nose, respiratory system; dermatitis; pulmonary edema; narcosis; possible hematopoietic, reproductive effects NIOSH RR0875000
Target Organs:

Eyes, skin, respiratory system, blood, reproductive system NIOSH RR0875000
Incompatibility:

Strong oxidizers NIOSH RR0875000

Personal Protection:

Exposure Limits:

NIOSH REL : TWA 5 ppm (22 mg/m 3 ) ST 10 ppm (44 mg/m 3 ) [skin] OSHA PEL ?: C 10 ppm (45 mg/m 3 ) NIOSH RR0875000

Gas Chromatography

Retention Index (Kovats):

774 (estimated with error: 68) NIST Spectra mainlib_228600, replib_156537, replib_69527

Retention Index (Normal Alkane):

868 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 106923; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri

869 (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: 106923; 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

880 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106923; 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

1325 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 106923; 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:	1.0±0.1 g/cm³
Boiling Point:	153.2±15.0 °C at 760 mmHg
Vapour Pressure:	4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization:	37.4±3.0 kJ/mol
Flash Point:	57.2±0.0 °C
Index of Refraction:	1.444
Molar Refractivity:	30.9±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	0.78
ACD/LogD (pH 5.5):	0.54
ACD/BCF (pH 5.5):	1.52
ACD/KOC (pH 5.5):	46.93
ACD/LogD (pH 7.4):	0.54
ACD/BCF (pH 7.4):	1.52
ACD/KOC (pH 7.4):	46.93
Polar Surface Area:	22 Å²
Polarizability:	12.2±0.5 10^-24cm³
Surface Tension:	32.2±3.0 dyne/cm
Molar Volume:	116.3±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  154 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.326e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1995e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-006  atm-m3/mole
   Group Method:   2.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -3.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0015
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5251
   Biowin6 (MITI Non-Linear Model):   0.5169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0724
 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):  525 Pa (3.94 mm Hg)
  Log Koa (Koawin est  ): 4.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-009 
       Octanol/air (Koa) model:  6.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-007 
       Mackay model           :  4.57E-007 
       Octanol/air (Koa) model:  5.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5034 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.249 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): 3.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.533
      Log Koc:  0.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.507E-003  L/mol-sec
  Ka Half-Life at pH 7:      87.596  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 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      256.4  hours   (10.68 days)
    Half-Life from Model Lake :       2887  hours   (120.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.735           5.06         1000       
   Water     47              360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 338 hr

Click to predict properties on the Chemicalize site

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More details:

Experimental Melting Point:

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Refraction Index:

Experimental Solubility:

Experimental Density:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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