3-Heptanol C7H16O structure

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C7H16O structure
Molecular Formula C7H16O
Average mass 116.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 156.7±0.0 °C at 760 mmHg
Flash Point 54.4±0.0 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 27.4±3.0 dyne/cm
Molar Volume 142.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -70 °C Jean-Claude Bradley Open Melting Point Dataset 13485
    • Experimental Boiling Point:

      66 °C / 20 mm Hg (183.2204 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations Heptan-3-ol
      750 °C / 156.5 mmHg (891.0816 °C / 760 mmHg)
      FooDB FDB008056, FDB008057
    • Experimental Refraction Index:

      1.42 Food and Agriculture Organization of the United Nations Heptan-3-ol
  • Miscellaneous
    • Appearance:

      colourless oily liquid with a powerful, herbaceous odour Food and Agriculture Organization of the United Nations Heptan-3-ol
  • Gas Chromatography
    • Retention Index (Kovats):

      879 (estimated with error: 41) NIST Spectra mainlib_231742, replib_20307, replib_20309, replib_221257, replib_363992
      877.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 589822; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      883.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 589822; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      882 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 589822; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      885 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 589822; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 589822; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      886 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 589822; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      861 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 589822; 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
      876 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 589822; 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
      1306 (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: 190 C; Start time: 6 min; CAS no: 589822; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Shimoda, M.; Shibamoto, T., Isolation and identification of headspace volatiles from brewed coffee with an on-column GC/MS method, J. Agric. Food Chem., 38(3), 1990, 802-804.) NIST Spectra nist ri
      1280 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 140 C; CAS no: 589822; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d’activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1284 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 120 C; CAS no: 589822; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d’activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1286 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 100 C; CAS no: 589822; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d’activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      886 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 589822; Active phase: SE-30; Data type: Normal alkane RI; Authors: Zhou, L.; Wu, Q., Model of artificial neural network for quantitative structure-retention relations of saturated alcohols, J. Southwest Univ. (Nat. Sci. Edn.), 33(6), 2007, 1369-1372., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589822; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 27(6), 2004, 106-109., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589822; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 23(7), 2006, 651-654.) NIST Spectra nist ri
      881 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589822; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      883.4 (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: 589822; 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
      877 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 589822; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 50, 2002, 4643-4646., 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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 589822; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Geissler, M., Aroma compound analysis of Piper nigrum and Piper guineense essential oils from Cameroon using solid-phase microextraction-gas chromatography, solid-phase microextraction-gas chromatography-mass spectrometry and olfactometry, J. Chromatogr. A, 976, 2002, 265-275., 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: 0 C; End T: 250 C; CAS no: 589822; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254., 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: 50 C; End T: 250 C; CAS no: 589822; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      876 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 589822; Active phase: DB-1; Data type: Normal alkane RI; Authors: Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 31, 1983, 1167-1170.) NIST Spectra nist ri
      909.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(2min) =>7C/min =>90C=>3.5C/min =>170C 17.5C/min =>230C; CAS no: 589822; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Metabolites of lesser grain borer in grains, J. Agric. Food Chem., 52, 2004, 898-908.) NIST Spectra nist ri
      1312 (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: 589822; 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
      1290 (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: 50 C; End T: 180 C; End time: 40 min; CAS no: 589822; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 48, 2000, 4290-4293., 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: 60 C; End T: 220 C; CAS no: 589822; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1282 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 589822; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
      1292 (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: 80 C; End T: 240 C; Start time: 5 min; CAS no: 589822; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
    • Retention Index (Linear):

      884 (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: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 589822; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Coen, M.; Engel, R.; Nahrstedt, A., Chavicol .beta.-D-glucoside, a phenylpropanoid heteroside, benzyl-.beta.-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis, Phytochemistry, 40(1), 1995, 149-155.) NIST Spectra nist ri
      892.1 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 589822; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 156.7±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.8±6.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.83
ACD/KOC (pH 5.5): 385.94
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.83
ACD/KOC (pH 7.4): 385.94
Polar Surface Area: 20 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 142.0±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) = 2.24
 Log Kow (Exper. database match) = 2.24
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 160.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.739 (Mean VP of Antoine & Grain methods)
 BP (exp database): 66 @ 20 mm Hg deg C
 VP (exp database): 7.40E-01 mm Hg at 22 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4095
 log Kow used: 2.24 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4000 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3949.5 mg/L
 Wat Sol (Exper. database match) = 4000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.34E-005 atm-m3/mole
 Group Method: 4.55E-005 atm-m3/mole
 Exper Database: 2.83E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.759E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.24 (exp database)
 Log Kaw used: -2.937 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.177
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9594
 Biowin2 (Non-Linear Model) : 0.9869
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4007 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0786 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6754
 Biowin6 (MITI Non-Linear Model): 0.8620
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4301
 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): 98.7 Pa (0.74 mm Hg)
 Log Koa (Koawin est ): 5.177
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.04E-008 
 Octanol/air (Koa) model: 3.69E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.1E-006 
 Mackay model : 2.43E-006 
 Octanol/air (Koa) model: 2.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.8709 E-12 cm3/molecule-sec
 Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.087 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.77E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.46
 Log Koc: 1.129 

 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 = 1.025 (BCF = 10.59)
 log Kow used: 2.24 (expkow database)

 Volatilization from Water:
 Henry LC: 2.83E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 23.4 hours
 Half-Life from Model Lake : 345.7 hours (14.4 days)

 Removal In Wastewater Treatment:
 Total removal: 4.03 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.41 percent
 Total to Air: 1.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.61 16.2 1000 
 Water 29.6 208 1000 
 Soil 67.7 416 1000 
 Sediment 0.124 1.87e+003 0 
 Persistence Time: 264 hr




 

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