acrolein C3H4O structure

C3H4O structure
Molecular Formula C3H4O
Average mass 56.063 Da
Density 0.8±0.1 g/cm3
Boiling Point 52.8±9.0 °C at 760 mmHg
Flash Point -18.9±0.0 °C
Molar Refractivity 15.9±0.3 cm3
Polarizability 6.3±0.5 10-24cm3
Surface Tension 20.2±3.0 dyne/cm
Molar Volume 70.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless or yellow liquid with a piercing, disagreeable odor. NIOSH AS1050000
      colourless to slightly yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but very readily polymerizes. May have ca. 0.1% hydroquinone addedas stabilizer. Flammable. Incompatible with oxidizing agents, reducing agents,oxygen, a variety of other chemicals, light. Ve
      ry reactive with a wide variety of chemicals. Maypolymerize violently, especially on contact with strong acids or bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RBT LD50 7 mg kg-1, ORL-RAT LD50 46 mg kg-1, ORL-MUS LD50 40 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-24/25-26-34-50 Alfa Aesar 36520
      23-26-28-36/37/39-45-61 Alfa Aesar 36520
      6.1 Alfa Aesar 36520
      Danger Alfa Aesar 36520
      DANGER: CORROSIVE, POISON, cancer risk, causes severe burns Alfa Aesar 36520
      Good ventilation, safety glasses, gloves. Oxford University Chemical Safety Data (No longer updated) More details
      H225-H301-H311-H330-H314-H400 Alfa Aesar 36520
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar 36520
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AS1050000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AS1050000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; decreased pulmonary function; delayed pulmonary edema; chronic respiratory disease NIOSH AS1050000
    • Target Organs:

      Eyes, skin, respiratory system, heart NIOSH AS1050000
    • Incompatibility:

      Oxidizers, acids, alkalis, ammonia, amines [Note: Polymerizes readily unless inhibited–usually with hydroquinone. May form shock-sensitive peroxides over time.] NIOSH AS1050000
    • 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 AS1050000
    • Exposure Limits:

      NIOSH REL : TWA 0.1 ppm (0.25 mg/m 3 ) ST 0.3 ppm (0.8 mg/m 3 ) See Appendix C (Aldehydes) OSHA PEL ?: TWA 0.1 ppm (0.25 mg/m 3 ) NIOSH AS1050000
  • Gas Chromatography
    • Retention Index (Kovats):

      498 (estimated with error: 45) NIST Spectra mainlib_114921, replib_109, replib_230576
      463 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      464 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      469 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 107028; 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
      446 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 107028; 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
      453 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107028; 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
      867 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      869.4 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      871.8 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      876.1 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      828 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 107028; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      465 (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: 107028; 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.) NIST Spectra nist ri
      467.7 (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: 107028; 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
      473.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 5 min; CAS no: 107028; Active phase: SPB-1; Phase thickness: 4 um; Data type: Normal alkane RI; Authors: de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N., Identification of volatiles generated by potato tubers (Solanum tuberosum CV: Maris Piper) infected by Erwinia carotovora, Bacillus polymyxa and Arthrobacter sp., Plant Pathol., 48, 1999, 345-351.) NIST Spectra nist ri
      453.7 (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: 107028; 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
      480 (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: 35 C; End T: 200 C; Start time: 5 min; CAS no: 107028; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 560, 2006, 103-109.) NIST Spectra nist ri
      470 (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: 107028; 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.) NIST Spectra nist ri
      450 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107028; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii – III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      459 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107028; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii – III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      850.3 (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: 107028; 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
      854 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 107028; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri
      839.7 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 10 min; CAS no: 107028; Active phase: CP-Wax 52CB; Carrier gas: N2; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Houeto, P.; Borron, S.W.; Marliere, F.; Baud, F.J.; Levillain, P., Development of a method for measuring volatile organic compounds in the blood of fire victims using ‘Purge and Trap’ gas chromatography, Indoor+Built Environ., 10, 2001, 62-69.) NIST Spectra nist ri
      838 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; CAS no: 107028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri
      846 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 58 m; Column type: Capillary; Start T: 100-150 C; CAS no: 107028; Active phase: PEG-20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Wang, Z.; Wu, C., Volatile matter of Chinese lacquer, Lin chan hua xue yu gong ye, 10(1), 1990, 39-41.) NIST Spectra nist ri
    • Retention Index (Linear):

      462 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>10C/min =>45C (5min) =>5C/min => 250C (10min); CAS no: 107028; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J., Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear, Mitt. Lebensmittelunters. Hyg., 94, 2003, 192-211.) NIST Spectra nist ri
      470 (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: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 107028; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri
      469 (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: 6 K/min; Start T: -50 C; End T: 180 C; Start time: 4 min; CAS no: 107028; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Kaiser, E.W.; Siegl, W.O., High resolution gas chromatographic determination of the atmospheric reactivity of engine-out hydrocarbon emissions from a spark-ignited engine, J. Hi. Res. Chromatogr., 17, 1994, 264-270.) NIST Spectra nist ri
      840 (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 =>220C(1min); CAS no: 107028; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Cantoni, C.; Careri, M.; Chiesa, L.; Musci, M.; Pinna, A., Characterization of the aromatic profile for the authentication and differentiation of typical Italian dry-sausages, Talanta, 72, 2007, 1552-1563., 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: 107028; 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
      846 (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: 107028; 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
      851 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 107028; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 52.8±9.0 °C at 760 mmHg
Vapour Pressure: 261.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±3.0 kJ/mol
Flash Point: -18.9±0.0 °C
Index of Refraction: 1.368
Molar Refractivity: 15.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.23
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.23
Polar Surface Area: 17 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 70.5±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) = 0.19
Log Kow (Exper. database match) = -0.01
Exper. Ref: Hansch,C et al. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 57.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -94.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 264 (Mean VP of Antoine & Grain methods)
MP (exp database): -87.7 deg C
BP (exp database): 52.6 deg C
VP (exp database): 2.74E+02 mm Hg at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.397e+005
log Kow used: -0.01 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.12e+005 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8227e+005 mg/L
Wat Sol (Exper. database match) = 212000.00
Exper. Ref: SEIDELL,A (1941)

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

Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.58E-005 atm-m3/mole
Group Method: 1.94E-005 atm-m3/mole
Exper Database: 1.22E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.394E-004 atm-m3/mole

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.01 (exp database)
Log Kaw used: -2.302 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.292
Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0055
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0976 (weeks )
Biowin4 (Primary Survey Model) : 3.9635 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9753
Biowin6 (MITI Non-Linear Model): 0.9767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7381
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): 3.65E+004 Pa (274 mm Hg)
Log Koa (Koawin est ): 2.292
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E-011
Octanol/air (Koa) model: 4.81E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.97E-009
Mackay model : 6.57E-009
Octanol/air (Koa) model: 3.85E-009

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.8200 E-12 cm3/molecule-sec
Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.971 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec
Half-Life = 40.929 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 4.77E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.763
Log Koc: 0.441

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: -0.01 (expkow database)

Volatilization from Water:
Henry LC: 0.000122 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.357 hours
Half-Life from Model Lake : 11

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