2-Chloroethyl 3-chloropropyl sulfide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography

Retention Index (Kovats):

1219 (estimated with error: 89) NIST Spectra mainlib_273272

Retention Index (Normal Alkane):

Retention Index (Linear):

1169 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 71784015; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 71784015; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of sulphur vesicants and related compounds, J. Chromatogr., 436, 1988, 399-411.) NIST Spectra nist ri

1212.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 71784015; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of sulphur vesicants and related compounds, J. Chromatogr., 436, 1988, 399-411., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 71784015; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:	243.1±20.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization:	46.1±3.0 kJ/mol
Flash Point:	100.7±18.9 °C
Index of Refraction:	1.492
Molar Refractivity:	42.9±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.39
ACD/LogD (pH 5.5):	2.77
ACD/BCF (pH 5.5):	74.58
ACD/KOC (pH 5.5):	762.15
ACD/LogD (pH 7.4):	2.77
ACD/BCF (pH 7.4):	74.58
ACD/KOC (pH 7.4):	762.15
Polar Surface Area:	25 Å²
Polarizability:	17.0±0.5 10^-24cm³
Surface Tension:	34.7±3.0 dyne/cm
Molar Volume:	147.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0821  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  198.2
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-004  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.435E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -2.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4424
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4464
   Biowin6 (MITI Non-Linear Model):   0.1677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9367
 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):  10.3 Pa (0.0773 mm Hg)
  Log Koa (Koawin est  ): 4.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-007 
       Octanol/air (Koa) model:  2.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5701 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.533 (BCF = 34.14)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      576.2  hours   (24.01 days)
    Half-Life from Model Lake :       6396  hours   (266.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.639           17.6         1000       
   Water     19.7            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.361           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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