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Vapour pressure

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Endpoint:
vapour pressure
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Conclusions:
According to REACH Annex VII 7.5, The study does not need to be conducted if the melting point is above 300 °C.
If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient.

On this basis an EPIWIN estimation was performed. However EPIwin recognizes the two assessment entities, which provide different values.
Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline required
Principles of method if other than guideline:
EPIWIN calculation
GLP compliance:
no
Type of method:
other: EPIWin calculation
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
not measured/tested
Conclusions:
EPIwin calculates the vapour pressure of cetrimonium chloride to be:

VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
   VP (Pa, 25 deg C) :  3.73E-008  (Modified Grain method)
Executive summary:

CAS Number: 112-02-7

SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)C

CHEM   : 1-Hexadecanaminium, N,N,N-trimethyl-, chloride

MOL FOR: C19 H42 CL1 N1

MOL WT : 320.01

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

   Log Kow (octanol-water):   ------

   Boiling Point (deg C)  :   ------

   Melting Point (deg C)  :   ------

   Vapor Pressure (mm Hg) :   ------

   Water Solubility (mg/L):   ------

   Henry LC (atm-m3/mole) :   ------

Log Octanol-Water Partition Coef (SRC):

   Log Kow (KOWWIN v1.68 estimate) =  3.18

   Log Kow (Exper. database match) =  3.23

      Exper. Ref:  POMONA (1987)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

   Boiling Pt (deg C):  499.89  (Adapted Stein & Brown method)

   Melting Pt (deg C):  212.55  (Mean or Weighted MP)

   VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)

   VP (Pa, 25 deg C) :  3.73E-008  (Modified Grain method)

   Subcooled liquid VP: 2.76E-008 mm Hg (25 deg C, Mod-Grain method)

                      : 3.68E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

   Water Solubility at 25 deg C (mg/L):  16.33

      log Kow used: 3.23 (expkow database)

      no-melting pt equation used

    Water Sol (Exper. database match) =  440 mg/L (30 deg C)

       Exper. Ref:  BOETHLING,RS (1994)

Water Sol Estimate from Fragments:

   Wat Sol (v1.01 est) =  0.00025942 mg/L

ECOSAR Class Program (ECOSAR v1.11):

   Class(es) found:

      Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

  Bond Method :   2.93E-010  atm-m3/mole  (2.97E-005 Pa-m3/mole)

  Group Method:   Incomplete

For Henry LC Comparison Purposes:

  User-Entered Henry LC:  not entered

  Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

     HLC:  7.220E-012 atm-m3/mole  (7.315E-007 Pa-m3/mole)

     VP:   2.8E-010 mm Hg (source: MPBPVP)

     WS:   16.3 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used:  3.23  (exp database)

 Log Kaw used:  -7.922  (HenryWin est)

     Log Koa (KOAWIN v1.10 estimate):  11.152

     Log Koa (experimental database):  None

Probability of Rapid Biodegradation (BIOWIN v4.10):

  Biowin1 (Linear Model)         :   0.7036

  Biowin2 (Non-Linear Model)     :   0.5765

Expert Survey Biodegradation Results:

  Biowin3 (Ultimate Survey Model):   2.7903  (weeks       )

  Biowin4 (Primary Survey Model) :   3.6551  (days-weeks  )

MITI Biodegradation Probability:

  Biowin5 (MITI Linear Model)    :   0.4937

  Biowin6 (MITI Non-Linear Model):   0.5157

Anaerobic Biodegradation Probability:

  Biowin7 (Anaerobic Linear Model):  0.1522

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):  3.68E-006 Pa (2.76E-008 mm Hg)

 Log Koa (Koawin est  ): 11.152

  Kp (particle/gas partition coef. (m3/ug)):

      Mackay model           :  0.815

      Octanol/air (Koa) model:  0.0348

  Fraction sorbed to airborne particulates (phi):

      Junge-Pankow model     :  0.967

      Mackay model           :  0.985

      Octanol/air (Koa) model:  0.736

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

  Hydroxyl Radicals Reaction:

     OVERALL OH Rate Constant =  34.1642 E-12 cm3/molecule-sec

     Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)

     Half-Life =     3.757 Hrs

  Ozone Reaction:

     No Ozone Reaction Estimation

  Fraction sorbed to airborne particulates (phi):

     0.976 (Junge-Pankow, Mackay avg)

     0.736 (Koa method)

   Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

     Koc    :  7.311E+004  L/kg (MCI method)

     Log Koc:  4.864       (MCI method)

     Koc    :  421.3  L/kg (Kow method)

     Log Koc:  2.625       (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

   Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = 0.0124 days (HL = 1.029 days)

  Log BCF Arnot-Gobas method (upper trophic) = 2.103 (BCF = 126.8)

  Log BAF Arnot-Gobas method (upper trophic) = 2.103 (BAF = 126.8)

      log Kow used: 3.23 (expkow database)

Volatilization from Water:

   Henry LC:  2.93E-010 atm-m3/mole  (estimated by Bond SAR Method)

   Half-Life from Model River: 3.575E+006  hours   (1.489E+005 days)

   Half-Life from Model Lake :   3.9E+007  hours   (1.625E+006 days)

Removal In Wastewater Treatment:

   Total removal:               8.20  percent

   Total biodegradation:        0.14  percent

   Total sludge adsorption:     8.05  percent

   Total to Air:                0.00  percent

     (using 10000 hr Bio P,A,S)

Level III Fugacity Model:

          Mass Amount    Half-Life    Emissions

           (percent)        (hr)       (kg/hr)

  Air       0.123           7.51         1000      

  Water     12.1            360          1000      

  Soil      64.1            720          1000      

  Sediment  23.7            3.24e+003    0          

    Persistence Time: 868 hr

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline required
Principles of method if other than guideline:
EPIWIN calculation
GLP compliance:
no
Type of method:
other: EPIwin calculation
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
not measured/tested
Conclusions:
EPIwin calculates the vapour pressure of pTSA to be:

 VP(mm Hg,25 deg C):  2.9E-006  (Modified Grain method)
 VP (Pa, 25 deg C) :  0.000386  (Modified Grain method)
Executive summary:

CAS Number: 104-15-4

SMILES : O=S(=O)(O)c(ccc(c1)C)c1

CHEM   : Benzenesulfonic acid, 4-methyl-

MOL FOR: C7 H8 O3 S1

MOL WT : 172.20

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

   Log Kow (octanol-water):   ------

   Boiling Point (deg C)  :   ------

   Melting Point (deg C)  :   ------

   Vapor Pressure (mm Hg) :   ------

   Water Solubility (mg/L):   ------

   Henry LC (atm-m3/mole) :   ------

Log Octanol-Water Partition Coef (SRC):

   Log Kow (KOWWIN v1.68 estimate) =  -0.62

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

   Boiling Pt (deg C):  331.69  (Adapted Stein & Brown method)

   Melting Pt (deg C):  101.76  (Mean or Weighted MP)

   VP(mm Hg,25 deg C):  2.9E-006  (Modified Grain method)

   VP (Pa, 25 deg C) :  0.000386  (Modified Grain method)

   MP  (exp database):  104.5 deg C

   BP  (exp database):  140 @ 20 mm Hg deg C

   Subcooled liquid VP: 1.74E-005 mm Hg (25 deg C, Mod-Grain method)

                      : 0.00231 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

   Water Solubility at 25 deg C (mg/L):  2.023e+005

      log Kow used: -0.62 (estimated)

      no-melting pt equation used

    Water Sol (Exper. database match) =  6.2e+005 mg/L ( deg C)

       Exper. Ref:  BUDAVARI,S (1989)

Water Sol Estimate from Fragments:

   Wat Sol (v1.01 est) =  1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

   Class(es) found:

      Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

  Bond Method :   2.78E-009  atm-m3/mole  (2.81E-004 Pa-m3/mole)

  Group Method:   Incomplete

For Henry LC Comparison Purposes:

  User-Entered Henry LC:  not entered

  Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

     HLC:  3.248E-012 atm-m3/mole  (3.291E-007 Pa-m3/mole)

     VP:   2.9E-006 mm Hg (source: MPBPVP)

     WS:   2.02E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used:  -0.62  (KowWin est)

 Log Kaw used:  -6.944  (HenryWin est)

     Log Koa (KOAWIN v1.10 estimate):  6.324

     Log Koa (experimental database):  None

Probability of Rapid Biodegradation (BIOWIN v4.10):

  Biowin1 (Linear Model)         :   0.4965

  Biowin2 (Non-Linear Model)     :   0.5280

Expert Survey Biodegradation Results:

  Biowin3 (Ultimate Survey Model):   2.8860  (weeks       )

  Biowin4 (Primary Survey Model) :   3.5524  (days-weeks  )

MITI Biodegradation Probability:

  Biowin5 (MITI Linear Model)    :   0.2963

  Biowin6 (MITI Non-Linear Model):   0.2729

Anaerobic Biodegradation Probability:

  Biowin7 (Anaerobic Linear Model): -0.2942

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):  0.00232 Pa (1.74E-005 mm Hg)

 Log Koa (Koawin est  ): 6.324

  Kp (particle/gas partition coef. (m3/ug)):

      Mackay model           :  0.00129

      Octanol/air (Koa) model:  5.18E-007

  Fraction sorbed to airborne particulates (phi):

      Junge-Pankow model     :  0.0446

      Mackay model           :  0.0938

      Octanol/air (Koa) model:  4.14E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

  Hydroxyl Radicals Reaction:

     OVERALL OH Rate Constant =   1.3643 E-12 cm3/molecule-sec

     Half-Life =     7.840 Days (12-hr day; 1.5E6 OH/cm3)

     Half-Life =    94.080 Hrs

  Ozone Reaction:

     No Ozone Reaction Estimation

  Fraction sorbed to airborne particulates (phi):

     0.0692 (Junge-Pankow, Mackay avg)

     4.14E-005 (Koa method)

   Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

     Koc    :  16.06  L/kg (MCI method)

     Log Koc:  1.206       (MCI method)

     Koc    :  3.821  L/kg (Kow method)

     Log Koc:  0.582       (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

   Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = -1.4151 days (HL = 0.03845 days)

  Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9086)

  Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9086)

      log Kow used: -0.62 (estimated)

Volatilization from Water:

   Henry LC:  2.78E-009 atm-m3/mole  (estimated by Bond SAR Method)

   Half-Life from Model River: 2.764E+005  hours   (1.152E+004 days)

   Half-Life from Model Lake : 3.015E+006  hours   (1.256E+005 days)

Removal In Wastewater Treatment:

   Total removal:               1.85  percent

   Total biodegradation:        0.09  percent

   Total sludge adsorption:     1.76  percent

   Total to Air:                0.00  percent

     (using 10000 hr Bio P,A,S)

Level III Fugacity Model:

          Mass Amount    Half-Life    Emissions

           (percent)        (hr)       (kg/hr)

  Air       0.0596          188          1000      

  Water     28              360          1000      

  Soil      71.9            720          1000      

  Sediment  0.0701          3.24e+003    0          

    Persistence Time: 658 hr

Description of key information

According to REACH Annex VII 7.5, The study does not need to be conducted if the melting point is above 300 °C.

If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient.

On this basis an EPIWIN estimation was suggested. However EPIwin recognizes the two ionic entities of teh salt seperately, which provide different values.

The values for the ionic dissociation products were calculated using EPIWIN and are seperately reported:

EPIwin calculates the vapour pressure of pTSA to be:

 VP(mm Hg,25 deg C):  2.9E-006  (Modified Grain method)

 VP (Pa, 25 deg C) :  0.000386  (Modified Grain method)

EPIwin calculates the vapour pressure of cetrimonium chloride to be:

VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)

   VP (Pa, 25 deg C) :  3.73E-008  (Modified Grain method)

Key value for chemical safety assessment

Additional information