1-Methoxy-2-propanol C4H10O2 structure

C4H10O2 structure
Molecular Formula C4H10O2
Average mass 90.121 Da
Density 0.9±0.1 g/cm3
Boiling Point 118.5±8.0 °C at 760 mmHg
Flash Point 33.9±0.0 °C
Molar Refractivity 23.8±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 98.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Clear, colorless liquid with a mild, ethereal odor. NIOSH UB7700000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strong oxidizing agents,acid chlorides, acid anhydrides, water. Moisture-sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5660 mg kg-1, ORL-RBT LD50 5700 mg kg-1, IVN-MUS LD50 5300 mg kg-1, SCU-RAT LD50 7800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10/1/1967 12:00:00 AM Alfa Aesar 41547
      10-67 Alfa Aesar 41547
      3 Alfa Aesar 41547
      H226-H336 Alfa Aesar 41547
      Oct-67 Alfa Aesar 41547
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar 41547
      Safety glasses, good ventilation. Remove all sources of ignitionfrom working area. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 41547
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UB7700000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH UB7700000
    • Symptoms:

      Irritation eyes, skin, nose, throat; headache, nausea, dizziness, drowsiness, incoordination; vomiting, diarrhea NIOSH UB7700000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH UB7700000
    • Incompatibility:

      Oxidizers, strong acids [Note: Hygroscopic (i.e., absorbs moisture from the air). May slowly form reactive peroxides during prolonged storage.] NIOSH UB7700000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation NIOSH UB7700000
    • Exposure Limits:

      NIOSH REL : TWA 100 ppm (360 mg/m 3 ) ST 150 ppm (540 mg/m 3 ) OSHA PEL : none NIOSH UB7700000
  • Gas Chromatography
    • Retention Index (Kovats):

      657 (estimated with error: 89) NIST Spectra mainlib_228800, replib_718, replib_290871
      634 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107982; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      636 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 107982; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      658 (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: 107982; 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
      649 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (10 min) ^ 5 0C/min -> 200 0C ^ 15 0C/min -> 250 0C (10 min); CAS no: 107982; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J., Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED, Meat Sci., 79, 2008, 172-180.) NIST Spectra nist ri
      673 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=> 5C/min => 200C =>20C/min =>250C (5min); CAS no: 107982; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 107982; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      672 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 107982; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G., Volatile compounds of commercial Milano salami, Meat Sci., 51, 1999, 175-183.) NIST Spectra nist ri
      1123.8 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(12.5min) => 4C/min =>114C(6min) =>7C/min=>143C =>15C/min =>240C (4min); CAS no: 107982; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Morales, P.; Fernandez-Garcia, E.; Gaya, P.; Nunez, M., Formation of volatile compounds by wild Lactococcus lactis strains isolated from raw ewes’ milk cheese, Int. Dairy J., 13, 2003, 201-209.) NIST Spectra nist ri
      1108 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C=; 2C/min =;150C=; 10C/min =;250C; CAS no: 107982; Active phase: CP-Wax 52CB; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Luning, P.A.; de Rijk, T.; Wichers, H.J.; Roozen, J.P., Gas chromatography, mass spectrometry, and sniffing port analyses of volatile compounds of fresh bell peppers (Capsicum annuum) at different ripening stages, J. Agric. Food Chem., 42(4), 1994, 977-983.) NIST Spectra nist ri
    • Retention Index (Linear):

      673.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 107982; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      673.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 107982; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      669 (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: 107982; 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.) NIST Spectra nist ri
      1131 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =;4C/min =;60C =;6C/min =;160C=;20C/min =;200C(1min); CAS no: 107982; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1160 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 107982; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758.) NIST Spectra nist ri
      1146.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 107982; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      1135 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 107982; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 118.5±8.0 °C at 760 mmHg
Vapour Pressure: 8.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±6.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.397
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.15
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.15
Polar Surface Area: 29 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 98.8±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) = -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 116.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.38 (Mean VP of Antoine & Grain methods)
 MP (exp database): -95 deg C
 BP (exp database): 119 deg C
 VP (exp database): 1.25E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.49 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: DOW CHEMICAL COMPANY (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: DOW CHEMICAL COMPANY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-008 atm-m3/mole
 Group Method: 1.81E-008 atm-m3/mole
 Exper Database: 9.20E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.751E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.49 (KowWin est)
 Log Kaw used: -4.425 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.935
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5160
 Biowin2 (Non-Linear Model) : 0.3583
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1513 (weeks )
 Biowin4 (Primary Survey Model) : 3.8374 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6062
 Biowin6 (MITI Non-Linear Model): 0.7667
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4126
 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): 1.67E+003 Pa (12.5 mm Hg)
 Log Koa (Koawin est ): 3.935
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-009 
 Octanol/air (Koa) model: 2.11E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-008 
 Mackay model : 1.44E-007 
 Octanol/air (Koa) model: 1.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.4964 E-12 cm3/molecule-sec
 Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.781 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.49 (estimated)

 Volatilization from Water:
 Henry LC: 9.2E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 605.1 hours (25.21 days)
 Half-Life from Model Lake : 6681 hours (278.4 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.64 13.8 1000 
 Water 47.3 360 1000 
 Soil 51 720 1000 
 Sediment 0.0867 3.24e+003 0 
 Persistence Time: 349 hr




 

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