ChemSpider 2D Image | 2890 | C11H14O2

2890

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID28966

More details:






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

122-72-5 [RN]
204-569-8 [EINECS]
2890
3-Phenylpropyl acetate [ACD/IUPAC Name]
3-Phenylpropyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-phénylpropyle [French] [ACD/IUPAC Name]
Benzenepropanol, acetate [ACD/Index Name]
MFCD00026216 [MDL number]
γ-Phenylpropyl acetate
(3-Acetoxypropyl)benzene
More...

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

AKW166708I [DBID]
AI3-18533 [DBID]
BRN 0744307 [DBID]
FEMA No. 2890 [DBID]
NSC 404453 [DBID]
NSC404453 [DBID]
UNII:AKW166708I [DBID]
UNII-AKW166708I [DBID]
W289000_ALDRICH [DBID]
ZINC01597265 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1359 (estimated with error: 47) NIST Spectra mainlib_235029, replib_133349, replib_367888
      1363 (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: 122725; 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., 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: 5 K/min; Start T: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 122725; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jayaprakasha, G.K.; Jaganmohan Rao, L.; Sakariah, K.K., Chemical composition of the volatile oil from the fruits of Cinnamomum zeylanicum blume, Flavour Fragr. J., 12, 1997, 331-333.) NIST Spectra nist ri
      1991 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 122725; Active phase: BP-20; Data type: Kovats RI; Authors: Wyllie, S.G.; Leach, D.N., Aroma volatiles of Cucumis melo cv. golden crispy, J. Agric. Food Chem., 38, 1990, 2042-2044.) NIST Spectra nist ri
      1930 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 122725; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 37(1), 1989, 139-142.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1335 (Program type: Ramp; Column cl... (show more) ass: Standard non-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; End time: 9 min; Start time: 1 min; CAS no: 122725; Active phase: DB-1; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Chen, H.-C.; Sheu, M.-J.; Wu, C.-M., Characterization of Volatiles in Guava (Psidium guajava L. cv. Chung-Shan-Yueh-Pa) Fruit from Taiwan, J. Food Drug. Anal., 14(4), 2006, 398-402.) NIST Spectra nist ri
      1347 (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: 122725; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 122725; 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
      1359 (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: 250 C; End time: 5 min; Start time: 2 min; CAS no: 122725; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jayaprakasha, G.K.; Rao, L.J.M.; Sakariah, K.K., Volatile constituents from Cinnamomum zeylanicum fruit stalks and their antioxidant activities, J. Agric. Food Chem., 51, 2003, 4344-4348.) NIST Spectra nist ri
      1374 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C 95 min) ^ 110 0C ^ 3 0C/min -> 200 0C ^ 5 0C/min -> 220 0C 95 min); CAS no: 122725; Active phase: RTX-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leela, N.K.; Vipin, T.M.; Shafeekh, K.M.; Priyanka, V.; Rema, J., Chemical composition of essential oils from aerial parts of Cinnamomum malabatrum (Burman f.) Bercht & Presl., Flavor Fragr. J., 24, 2009, 13-16.) NIST Spectra nist ri
      1368 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (6 min) ^ 5 0C/min -> 50 0C ^ 2 0C/min -> 70 0C ^ 3 0C/min -> 150 0C ^ 5 0C/min -> 200 0C; CAS no: 122725; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Soares, F.D.; Pereira, T.; Marques, M.O.M.; Monteiro, A.R., Volatile and Non-volatile Chemical Composition of the White Guava fruit (Psidium guaiava) at different Stages of Maturity, Food Chem., 100(1), 2007, 15-21.) NIST Spectra nist ri
      1373 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50C =>5C/min =>100C => 15C/min =>250C (19C); CAS no: 122725; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Beaulieu, J.C., Within-Season Volatile and Quality Differences in Stored Fresh-Cut Cantaloupe Cultivars, J. Agric. Food Chem., 53, 2005, 8679-8687.) NIST Spectra nist ri
      1380 (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: 122725; 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: 122725; 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
      1364 (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: 122725; 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.) NIST Spectra nist ri
      1365 (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: 280 C; End time: 30 min; CAS no: 122725; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Caredda, A.; Marongiu, B.; Porcedda, S.; Soro, C., Supercritical carbon dioxide extraction and characterization of Laurus nobilis essential oil, J. Agric. Food Chem., 50, 2002, 1492-1496.) NIST Spectra nist ri
      1926 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 122725; 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
      1971 (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: 40 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 122725; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y., Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column, J. Jpn. Soc. Hortic. Sci., 71(4), 2002, 517-525.) NIST Spectra nist ri
      1965 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 10 K/min -> 220 0C (10 min) ^ 1K/min -> 240 0C; CAS no: 122725; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Tabanca, N.; Ozek, T.; Goren, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. & Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 16, 2001, 195-200.) NIST Spectra nist ri
      1919 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 122725; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paniandy, J.-C.; Chane-Ming, J.; Pierbattesti, J.-C., Chemical Composition of the Essential Oil and Headspace Solid-Phase Microextraction of the Guava Fruit (Psidium guajava L.), J. Essent. Oil Res., 12, 2000, 153-158.) NIST Spectra nist ri
      1941 (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: 50 C; End T: 230 C; Start time: 2 min; CAS no: 122725; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paniandy, J.-C.; Chane-Ming, J.; Pierbattesti, J.-C., Chemical Composition of the Essential Oil and Headspace Solid-Phase Microextraction of the Guava Fruit (Psidium guajava L.), J. Essent. Oil Res., 12, 2000, 153-158.) NIST Spectra nist ri
      1947.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 122725; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Chen, S.-Y.; Wu, C.-M., Differences of volatile and nonvolatile constituents between mature and ripe guave (Psidium guajava Linn) fruits, J. Agric. Food Chem., 40(5), 1992, 846-849.) NIST Spectra nist ri
    • Retention Index (Linear):

      1341 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 6 min; CAS no: 122725; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri
      1345 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 122725; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 122725; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1388 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 122725; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) NIST Spectra nist ri
      1357 (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(2min) =>5C/min =>200C (2min)=> 30C/min =>260C; CAS no: 122725; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Carasek, E.; Pawliszyn, J., Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber, J. Agric. Food Chem., 54, 2006, 8688-8696.) NIST Spectra nist ri
      1373 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C (1min) =>5C/min => 100C => 10C/min => 250C (9min); CAS no: 122725; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352.) NIST Spectra nist ri
      1370 (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: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 1 min; CAS no: 122725; Active phase: HP-5; Carrier gas: He; Data type: Linear RI; Authors: Shalit, M.; Katzir, N.; Tadmor, Y.; Larkov, O.; Burger, Y.; Shalekhet, F.; Lastochkin, E.; Ravid, U.; Amar, O.; Edelstein, M.; Karchi, Z.; Lewinsohn, E., Acetyl-CoA: alcohol acetyltransferase activity and aroma formation in ripening melon fruits, J. Agric. Food Chem., 49, 2001, 794-799.) NIST Spectra nist ri
      1382 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0 0C (8 min) -> (1 min) -> 50 0C (2 min) ^ 2.5 0C/min -> 100 0C ^ 6 0C/min -> 250 0C; CAS no: 122725; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P., Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Vedrandais), J. Agric. Food Chem., 46(11), 1998, 4787-4792.) NIST Spectra nist ri
      1944 (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: 40 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 122725; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert C.; Pitrat M., Volatile compounds in the skin and pulp of Queen Anne's pocket melon, J. Agric. Food Chem., 54, 2006, 8177-8182.) NIST Spectra nist ri
      1917 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 122725; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 122725; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) 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: 262.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 114.9±19.9 °C
Index of Refraction: 1.499
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.47
ACD/KOC (pH 5.5): 768.68
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.47
ACD/KOC (pH 7.4): 768.68
Polar Surface Area: 26 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 175.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0243  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  136
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-005  atm-m3/mole
   Group Method:   4.66E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.190E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0196
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8927  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6103
   Biowin6 (MITI Non-Linear Model):   0.7651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5996
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  2.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  2.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2872 E-12 cm3/molecule-sec
      Half-Life =     1.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.8
      Log Koc:  2.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.659 (BCF = 45.56)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      169.1  hours   (7.046 days)
    Half-Life from Model Lake :       1957  hours   (81.53 days)

 Removal In Wastewater Treatment:
    Total removal:               6.47  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.10  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            27.6         1000       
   Water     24.7            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.463           3.24e+003    0          
     Persistence Time: 470 hr




                    

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