3-Phenylpropanal C9H10O structure

C9H10O structure
Molecular Formula C9H10O
Average mass 134.175 Da
Density 1.0±0.1 g/cm3
Boiling Point 217.7±0.0 °C at 760 mmHg
Flash Point 95.0±0.0 °C
Molar Refractivity 40.6±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 35.7±3.0 dyne/cm
Molar Volume 136.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to slightly yellow liquid, strong pungent floral odour of hyacinth Food and Agriculture Organization of the United Nations 3-Phenylpropanal
    • Safety:

      23-26-37-60 Alfa Aesar A10367
      26-37 Alfa Aesar A10367
      36/37/38 Alfa Aesar A10367
      H315-H319-H335 Alfa Aesar A10367
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10367
      Warning Alfa Aesar A10367
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10367
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (estimated with error: 45) NIST Spectra mainlib_118548, replib_20930, replib_227941
      1128 (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: 2 K/min; Start T: 60 C; End T: 225 C; End time: 5 min; Start time: 2 min; CAS no: 104530; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jayaprakasha, G.K.; Rao, L.J.M.; Sakariah, K.K., Chemical composition of the flower oil of Cinnamomum zeylanicum blume, J. Agric. Food Chem., 48, 2000, 4294-4295.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 104530; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1162 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 2 min; Start time: 5 min; CAS no: 104530; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Buchin, S.; Salmon, J.-C.; Carnat, A.-P.; Berger, T.; Bugaud, C.; Bosset, J.O., Identification de composes monoterpeniques, sesquiterpeniques et benzeniques dans un lait d’alpage tres riche en ces substances, Mitt. Lebensmittelunters. Hyg., 93, 2002, 199-216.) NIST Spectra nist ri
      1146 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 104530; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1809 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 104530; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1123 (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: 104530; 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
      1132 (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: 3 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 3 min; CAS no: 104530; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lai, F.Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 11, 1996, 61-66., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 104530; 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
      1133 (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: 104530; 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
      1122 (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; Start time: 60 min; CAS no: 104530; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Chemical composition of the essential oils from Turkish and Honduras Styrax, Flavour Fragr. J., 20, 2005, 70-73.) NIST Spectra nist ri
      1139 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104530; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1146 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104530; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      1109 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C=;3C/min=;175C=;15C/min=;240C (10min); CAS no: 104530; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baratta, M.T.; Dorman, H.J.; Deans, S.G.; Figueiredo, A.C.; Barroso, J.G.; Ruberto, G., Antimicrobial and antioxidant properties of some commercial essential oils, Flavour Fragr. J., 13, 1998, 235-244.) NIST Spectra nist ri
      1128 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104530; 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
      1163 (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: 2 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 104530; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheng, S.-S.; Liu, J.-Y.; Lin, C.-Y.; Hsui, Y.-R.; Lu, M.-C.; Wu, W.-J.; Chang, S.-T., Terminating red imported fire ants using Cinnamomum osmophloeum leaf essential oil, Bioresour. Technol., 99, 2008, 889-893.) NIST Spectra nist ri
      1180 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =;1C/min =;100C=; 5C/min =;250C (10min); CAS no: 104530; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri
      1178 (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: 6 K/min; Start T: 40 C; End T: 250 C; End time: 1 min; Start time: 7 min; CAS no: 104530; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dotterl, S.; Jurgens, A., Spatial fragrance patterns in flowers of Silene latifolia: Lilac compounds as olfactory nectar guides?, Plant Systematics and Evolution, 255, 2005, 99-109., 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: 6 K/min; Start T: 40 C; End T: 250 C; End time: 1 min; Start time: 7 min; CAS no: 104530; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dotterl, S.; Wolfe, L.M.; Jurgens, A., Qualitative and quantitative analyses of flower scent in Silene latifolia, Phytochemistry, 66, 2005, 203-213.) NIST Spectra nist ri
      1160 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C =;2C/min =; 60C =;4C/min =;260C; CAS no: 104530; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 85, 2004, 195-197., 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: 104530; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Silva, J.D.; Luz, A.I.R.; da Silva, M.H.L.; Andrade, E.H.A.; Soghbi, M.G.B.; Maia, J.G.S., Essential oils of the leaves and stems of four Psidium spp., Flavour Fragr. J., 18, 2003, 240-243.) NIST Spectra nist ri
      1723 (Program type: Ramp; Column cl… (show more) ass: Standard 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; Start time: 60 min; CAS no: 104530; Active phase: Carbowax 20M; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Chemical composition of the essential oils from Turkish and Honduras Styrax, Flavour Fragr. J., 20, 2005, 70-73.) NIST Spectra nist ri
      1783 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 104530; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1762.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 104530; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Arnoldi, A.; Arnoldi, C.; Baldi, O.; Griffini, A., Flavor components in the Maillard reaction of different amino acids with fructose in cocoa butter-water. Qualitative and quantitative analysis of pyrazines, J. Agric. Food Chem., 36(5), 1988, 988-992.) NIST Spectra nist ri
    • Retention Index (Linear):

      1123 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 300 C; End time: 30 min; Start time: 3 min; CAS no: 104530; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Nath, S.C.; Baruah, A.; Kanjilal, P.B., Chemical composition of the leaf essential oil of Cinnamomum pauciflorum Nees, Flavour Fragr. J., 21, 2006, 531-533.) NIST Spectra nist ri
      1162 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -; 111 0C ^ 2 C/min -; 160 C ^ 3 C/min -; 300 C (15 min); CAS no: 104530; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      1793 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 104530; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 212, 2001, 135-140.) NIST Spectra nist ri
      1745 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 65 C; End T: 225 C; CAS no: 104530; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Brophy, J.J.; Goldsack, R.J.; Forster, P.I.; Bean, A.R.; Clarkson, J.R.; Lepschi, B.J., Leaf essential oils of the genus Leptospermum (Myrtaceae) in Eastern Australia. Part 1. Leptospermum brachyandrum and Leptospermum pallidum groups, Flavour Fragr. J., 13, 1998, 19-25., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; CAS no: 104530; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Brophy, J.; Goldsack, R.J.; Bean, A.R.; Forster, P.I.; Lepschi, B.J., Leaf essential oils of the genus Leptospermum (Myrtaceae) in eastern Australia. Part 6. Leptospermum polygalifolium and allies, Flavour Fragr. J., 15, 2000, 271-277.) NIST Spectra nist ri
      1783 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 104530; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mollenbeck, S.; Konig, T.; Schreier, P.; Schwab, W.; Rajaonarivony, J.; Ranarivelo, L., Chemical composition and analyses of enantiomers of essential oils from Madagascar, Flavour Fragr. J., 12, 1997, 63-69.) NIST Spectra nist ri
      1761 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 104530; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) 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: 217.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.09
ACD/KOC (pH 5.5): 298.09
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.09
ACD/KOC (pH 7.4): 298.09
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 136.1±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) = 2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 220.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0628 (Modified Grain method)
 MP (exp database): 47 deg C
 BP (exp database): 224 deg C
 Subcooled liquid VP: 0.0998 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1624
 log Kow used: 2.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1548.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.27E-006 atm-m3/mole
 Group Method: 1.77E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.827E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (KowWin est)
 Log Kaw used: -3.527 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.557
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1511
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8721 (weeks )
 Biowin4 (Primary Survey Model) : 3.7871 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7592
 Biowin6 (MITI Non-Linear Model): 0.9090
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6039
 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): 13.3 Pa (0.0998 mm Hg)
 Log Koa (Koawin est ): 5.557
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.25E-007 
 Octanol/air (Koa) model: 8.85E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.14E-006 
 Mackay model : 1.8E-005 
 Octanol/air (Koa) model: 7.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.1092 E-12 cm3/molecule-sec
 Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.263 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 111.1
 Log Koc: 2.046 

 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 = 0.865 (BCF = 7.335)
 log Kow used: 2.03 (estimated)

 Volatilization from Water:
 Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 384.3 hours (16.01 days)
 Half-Life from Model Lake : 4290 hours (178.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.37 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.18 percent
 Total to Air: 0.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.884 8.52 1000 
 Water 31.3 360 1000 
 Soil 67.7 720 1000 
 Sediment 0.114 3.24e+003 0 
 Persistence Time: 421 hr




 

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