bis(2-chloro-1-methylethyl) ether C6H12Cl2O structure

C6H12Cl2O structure
Molecular Formula C6H12Cl2O
Average mass 171.065 Da
Density 1.1±0.1 g/cm3
Boiling Point 187.0±0.0 °C at 760 mmHg
Flash Point 36.4±19.8 °C
Molar Refractivity 41.2±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 28.0±3.0 dyne/cm
Molar Volume 157.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1016 (estimated with error: 89) NIST Spectra mainlib_22036
    • Retention Index (Lee):

      171.6 (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: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 108601; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1023 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108601; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1464 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 108601; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 187.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 36.4±19.8 °C
Index of Refraction: 1.436
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.98
ACD/KOC (pH 5.5): 368.09
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 26.98
ACD/KOC (pH 7.4): 368.09
Polar Surface Area: 9 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 157.5±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) = 2.39
 Log Kow (Exper. database match) = 2.48
 Exper. Ref: Kawamoto,K & Urano,K (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 189.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -33.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.686 (Mean VP of Antoine & Grain methods)
 MP (exp database): -97 deg C
 BP (exp database): 187 deg C
 VP (exp database): 5.60E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 463.3
 log Kow used: 2.48 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1700 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2564.2 mg/L
 Wat Sol (Exper. database match) = 1700.00
 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 : 3.32E-004 atm-m3/mole
 Group Method: 2.28E-006 atm-m3/mole
 Exper Database: 1.13E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.333E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.48 (exp database)
 Log Kaw used: -2.335 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.815
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0960
 Biowin2 (Non-Linear Model) : 0.0014
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4661 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3900 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2052
 Biowin6 (MITI Non-Linear Model): 0.0431
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1107
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 74.7 Pa (0.56 mm Hg)
 Log Koa (Koawin est ): 4.815
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.02E-008 
 Octanol/air (Koa) model: 1.6E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.45E-006 
 Mackay model : 3.21E-006 
 Octanol/air (Koa) model: 1.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.6045 E-12 cm3/molecule-sec
 Half-Life = 4.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 49.282 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 39.22
 Log Koc: 1.593 

 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 = 1.210 (BCF = 16.2)
 log Kow used: 2.48 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000113 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.111 hours
 Half-Life from Model Lake : 198.2 hours (8.257 days)

 Removal In Wastewater Treatment:
 Total removal: 8.29 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.83 percent
 Total to Air: 5.37 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.26 98.6 1000 
 Water 20.8 900 1000 
 Soil 74.8 1.8e+003 1000 
 Sediment 0.164 8.1e+003 0 
 Persistence Time: 724 hr




 

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