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EC number: 920-778-3 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Other distribution data
Administrative data
- Endpoint:
- other distribution data
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- Source data from guideline studies
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- November 14, 2017 to November 28, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- GLP compliance:
- no
- Other quality assurance:
- ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Lot 0002712253
- Expiration date of the lot/batch: 07/06/2020 - Analytical method:
- gas chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.14
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component A and H, % RSD = 0.72%
- Remarks:
- pH not measured
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.49
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component B, % RSD = 2.01%.
- Remarks:
- pH not measured.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.46
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component D, %RSD = 1.08%
- Remarks:
- pH not measured
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.44
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component F, %RSD = 2.71%.
- Remarks:
- pH not measured
- Details on results:
- MTDID 50908 is a multi-constituent substance. Kow was determined for the compounds identified as Component A and Component H, Component B, Component D, Component F (Fig 1).
- Conclusions:
- MTDID 50908 is a multi-constituent substance. The partition coefficient (Kow) was determined for components identified as A, B, D, F and H. The average measured log Kow for Component A and H is 6.14 (RSD=0.72%), the average measured log Kow for Component B is > 6.49 (RSD=2.01%), the
average measured log Kow for Component D is 5.46 (RSD=1.08%), and the average measured log Kow for Component F is > 6.44 (RSD=2.71%). - Executive summary:
The n-Octanol/Water Partition Coefficient (log Kow) of MTDID 50908 was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".
Quadruplet test vessels of three different volume ratios (1:1, 1:2, and 2:1) of MTDID 50908 dosed n-octanol to water were prepared. Ratio 1:1 was prepared a second time on a separate day due to octanol phase contamination in the water phase, resulting total of 8 vials. The samples were rotated 180 ° about their transverse axis for 100 rotations over a period of five minutes to ensure proper mixing of the test system solvents. The samples were then centrifuged at 1000 RPM for at least 30 minutes to ensure a visibly clear separation of layers, prior to removing n-octanol and the aqueous sample analysis aliquots. The n-octanol aliquot were removed first and diluted with methanol. After the n-octanol aliquot removal, the water aliquot were removed and analyzed directly. All samples were analyzed using purge and trap gas chromatography/mass spectrometry (GC/MS).
MTDID 50908 is a multi-constituent substance. The partitioning coefficients were determined based on measured concentrations in n-octanol and water phase for the compounds identified as Component A and Component H, Component B, Component D, Component F. The average measured log Kow for Component A and H is 6.14 (RSD=0.72%), the average measured log Kow for Component B is > 6.49 (RSD=2.01%), the average measured log Kow for Component D is 5.46 (RSD=1.08%), and the average measured log Kow for Component F is > 6.44 (RSD=2.71%).
This is a guideline study conducted under ISO17025. The log Kow are reported for the primary components listed in the composition and are limit values only. Therefore, it is considered reliable with restriction and a key study. This study is pertinent to the fate of MTDID 50908 and may be used for Risk Assessment, Classification & Labelling, and PBT Analysis.
Table 2. Kow for individual components of MTDID 50908
Component |
ratio |
Vial# (3) |
Octanol Conc. (ng/mL) |
(1)Water Conc.(ng/mL) |
Kow (2) |
Log Kow |
Component A and H |
|
|
|
|
|
|
|
1:1 |
6 |
76300 |
0.0501 |
1520000 |
6.18 |
|
1:1 |
8 |
82300 |
0.0530 |
1550000 |
6.19 |
|
|
Avg (RPD%) |
79300 (7.6%) |
0.0516 (5.8%) |
1540000 (1.8%) |
6.19(0.1%) |
|
1:2 |
1 |
51300 |
0.0387 |
1330000 |
6.12 |
|
1:2 |
3 |
50100 |
0.0377 |
1330000 |
6.12 |
|
1:2 |
4 |
50500 |
0.0449 |
1120000 |
6.05 |
|
|
Avg (RSD%) |
50600 (1.2%) |
0.0404 (9.7%) |
1260000 (9.3%) |
6.10 (0.71%) |
|
2:1 |
1 |
49400 |
0.0368 |
1340000 |
6.13 |
|
2:1 |
3 |
48900 |
0.0338 |
1450000 |
6.16 |
|
2:1 |
4 |
51600 |
0.0364 |
1420000 |
6.15 |
|
|
Avg (RSD%) |
50000 (2.9%) |
0.0356 (4.6%) |
1400000 (3.8%) |
6.15 (0.29%) |
Component A and H overall average (RSD%) |
|
|
|
|
1380000 (9.8%) |
6.14 (0.72%) |
|
|
|
|
|
|
|
Component B |
|
|
|
|
|
|
|
1:1 |
6 |
12000 |
< 0.00260 |
> 4610000 |
> 6.66 |
|
1:1 |
8 |
12900 |
< 0.00260 |
>4980000 |
> 6.70 |
|
Avg (RPD%) |
12500 (7.7%) |
< 0.00260 (N/A) |
>4790000 (7.7%) |
> 6.68 (0.35%) |
|
|
1:2 |
1 |
6740 |
< 0.00260 |
>2590000 |
> 6.41 |
|
1:2 |
3 |
6580 |
< 0.00260 |
>2530000 |
> 6.40 |
|
1:2 |
4 |
6590 |
< 0.00260 |
>2540000 |
> 6.40 |
|
Avg (RSD%) |
6640 (1.3%) |
< 0.00260 (N/A) |
>2550000 (1.3%) |
> 6.41 (0.09%) |
|
|
2:1 |
1 |
6450 |
< 0.00260 |
>2480000 |
> 6.39 |
|
2:1 |
3 |
6320 |
< 0.00260 |
>2430000 |
> 6.39 |
|
2:1 |
4 |
6670 |
< 0.00260 |
>2570000 |
> 6.41 |
|
Avg (RSD%) |
6480 (2.7%) |
< 0.00260 (N/A) |
>2490000 (2.7%) |
> 6.40 (0.19%) |
|
Component B overall average (RSD%) |
>3090000 (34%) |
> 6.49 (2.01%) |
||||
|
|
|
|
|
|
|
Component D |
|
|
|
|
|
|
|
1:1 |
6 |
2800 |
0.00891 |
315000 |
5.50 |
|
1:1 |
8 |
3040 |
0.00919 |
331000 |
5.52 |
|
Avg (RPD%) |
2920 (8.2%) |
0.00905 (3.2%) |
323000 (5.1%) |
5.51 (0.28%) |
|
|
1:2 |
1 |
2370 |
0.00823 |
288000 |
5.46 |
|
1:2 |
3 |
2260 |
0.00819 |
276000 |
5.44 |
|
1:2 |
4 |
2280 |
0.0107 |
214000 |
5.33 |
|
Avg (RSD%) |
2310 (2.5%) |
0.00903 (16%) |
259000 (15%) |
5.41 (1.29%) |
|
|
2:1 |
1 |
2250 |
0.00803 |
280000 |
5.45 |
|
2:1 |
3 |
2180 |
0.00688 |
317000 |
5.50 |
|
2:1 |
4 |
2340 |
0.00813 |
288000 |
5.46 |
|
Avg (RSD%) |
2250 (3.5%) |
0.00768 (9.1%) |
295000 (6.7%) |
5.47 (0.52) |
|
Component D overall average (RSD%) |
289000 (13%) |
5.46 (1.08%) |
||||
|
|
|
|
|
|
|
Component F |
|
|
|
|
|
|
|
1:1 |
6 |
3850 |
<0.000811 |
>4750000 |
> 6.68 |
|
1:1 |
8 |
4090 |
<0.000811 |
>5040000 |
> 6.70 |
|
Avg (RPD%) |
3970 (5.9%) |
< 0.000811 (N/A) |
>4890000 (5.9%) |
> 6.69 (0.27%) |
|
|
1:2 |
1 |
1730 |
<0.000811 |
>2130000 |
> 6.33 |
|
1:2 |
3 |
1680 |
<0.000811 |
>2070000 |
> 6.32 |
|
1:2 |
4 |
1670 |
<0.000811 |
>2060000 |
> 6.31 |
|
Avg (RSD%) |
1690 (1.7%) |
< 0.000811 (N/A) |
>2090000 (1.7%) |
6.32 (0.12%) |
|
|
2:1 |
1 |
1640 |
<0.000811 |
>2030000 |
> 6.31 |
|
2:1 |
3 |
1590 |
<0.000811 |
>1970000 |
> 6.29 |
|
2:1 |
4 |
1700 |
<0.000811 |
>2090000 |
> 6.32 |
|
Avg (RSD%) |
1640 (3.2%) |
< 0.000811 (N/A) |
>2030000 (3.2%) |
> 6.31 (0.20%) |
|
Component F overall average (RSD%) |
>2770000 (48%) |
> 6.44 (2.71%) |
(1) Value reported as “less than" due to concentration for the water phase were below the lower limit of quantitation.
(2) Kow values reported as “greater than” due to the water phase concentration was “less than” the lower limit of quantitation.
(3) Vials were excluded if at least one component had a concentration detected in the water phase that was above the reported
water solubility for this component, which suggest possible contamination from the octanol phase. For the 1: 1 ratio,
vials 1-5, and vial 7 were excluded. For the 1:2 and 2:1 ratio, vial #2 was excluded.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- Henry's law constant
- Type of information:
- read-across based on grouping of substances (category approach)
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Remarks:
- Data from valid studies under GLP
- Justification for type of information:
- MTDID 50908 is a member of the Perfluorinated Organic Chemicals, C5-C18, category. It consists predominantly of a mixture of C7-C9 perfluorinated tertiary amines, with variety of minor impurities that are also within the category definition and are considered to be category members. All of these chemicals stem from the same manufacturing process, have similar physicochemical properties including high vapor pressure and low water solubility relative to the hydrocarbon analogs (e.g., hexanes v. perfluorohexanes), and also lack any chemically reactive groups, which forms the technical basis for the category. Members of this category are fully fluorinated, meaning that fluorine, rather than hydrogen, is bonded to all carbon atoms in the molecule. Fluorine is the most electronegative of the elements (fluorine has an electronegativity of 3.98 on the Pauling scale, as compared to 2.55 for carbon, 3.04 for nitrogen or 2.20 for hydrogen). This electronegativity is expected to dominate over all other aspects of substance chemistry and is the underlying basis for similarity of substances in this category. For example, strong electron withdrawing in perfluorinated tertiary amines results in a molecule with essentially no lone pair influence, and which has chemistry more similar to a branched, perfluorinated alkane than any other structure. Because these substances exhibit similar physicochemical properties they can be considered to constitute a chemical category. The data gap for HLC can therefore be addressed by many-to-one read-across between category members.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs and grouping of chemicals
- Version / remarks:
- May/July 2008
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- Source data were GLP compliant
- Specific details on test material used for the study:
- Readacross is from category members:
Perfluoroheptanes, PFHp, CAS# 1064698-16-3
Perfluorotripropylamine, PTPA, CAS# 338-83-0
Perfluorotributyl amines, PTBA, CAS# 1064698-37-8
Perfluoro-N-C1,3-alkyl morpholines, FC-770, CAS# 1093615-61-2 - Key result
- H:
- ca. 3 400 - ca. 4 020 atm m³/mol
- Temp.:
- 22 °C
- Remarks on result:
- other: lower limit defined by perfluoroheptanes, upper limit by perfluorotributyl amines
- H:
- ca. 1 030 atm m³/mol
- Temp.:
- 22 °C
- Remarks on result:
- other: data for category member FC-770
- Remarks:
- Major constituent is an impurity of MTDID 50908
- Conclusions:
- Henry's Law constant of MTDID 50908: 3400 – 4020 atm∙m³/mol at 22 °C for predominant components, by readacross from category members. Minor impurities with higher solubility are expected to have lower HLC values (ca. 1030 atm∙m³/mol at 22 °C)
- Executive summary:
The Henry’s Law constant (HLC) for MTDID 50908 was determined using a category approach wherein the experimental HLCs of two category members with similar function groups and bracketting physical properties are used to define the upper and lower bound of the HLC range. The resulting HLC range is 3400 – 4020 atm∙m³/mol at 22 °C. HLC data for a more soluble category member, the predominant component of which is as an impurity of MTDID 50908, suggests a somewhat lower volatility for the more soluble, minor impurities (ca. 1030 atm∙m³/mol at 22 °C). This approach is considered reliable based on the validity of the experimental values provided. Based on the anticipated HLC range, the test substance is not expected to remain in aqueous solution in open systems and it will partition to the atmosphere.
The validity of this approach to categorically group these types of substances was determined to be reliable with restrictions based on the similarity of chemical functional groups, molecular weights, water solubilities, and vapor pressures. The source data are from GLP-compliant studies which used scientifically acceptable methods, and they are considered reliable. This study is pertinent to the fate of MTDID 50908 and may be used for risk assessment, classification and labelling, and PBT analysis.
Experimental HLC data are not available for major constituents of MTDID 50908. Readacross by bracketting using other category members was therefore used to establish a range for HLC of MTDID 50908. Among category members PFHp and PTBA best bracket MTDID 50908 with regard to molecular weight range, vapor pressure, water solubility, and log Kow. In addition, PTBA is a perfluorinated tertiary amine, with PFHp as a perfluorinated alkane representing the perfluoroalkyl side-chains of the amines. The HLC values for these two category members were therefore used to establish upper and lower bounds for the major constituents of MTDID 50908.
An impurity of MTDID 50908, 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)morpholine, is the predominant constituent of the category member Perfluoro-N-C1,3-alkyl morpholines (FC-770), CAS# 1093615-61-2. Physical-chemical data for FC-770 indicate that it is considerably more water soluble than the perfluorinated tertiary amines which are the predominant constituents of MTDID 50908. The HLC of FC-770 is not therefore not representative of the predominant constituents. However, it may be used to provide an indication of the HLC for the more-soluble minor impurities found in MTDID 50908.
Data source
Reference
- Reference Type:
- other: Calculated values
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Accepted equation for calculation of octanol-air partition coefficient.
- GLP compliance:
- no
- Remarks:
- Source data collected under GLP or ISO 17025
- Type of study:
- volatility
- Media:
- air - biota
Test material
- Reference substance name:
- Reaction mass of 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(pentafluoroethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(trifluoromethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine
- EC Number:
- 920-778-3
- Cas Number:
- 2176446-38-9
- Molecular formula:
- constituents: CnF(2n+3)N with n= 7-9
- IUPAC Name:
- Reaction mass of 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(pentafluoroethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(trifluoromethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine
- Test material form:
- liquid
- Details on test material:
- - Name of test material (as cited in study report): MTDID 50908
- Physical state: Colourless liquid
- Storage condition of test material: At room temperature
Constituent 1
- Specific details on test material used for the study:
- Calculation is done using data obtained by read across from category member:
Perfluoroheptanes, PFHp, CAS# 1064698-16-3
Perfluorotributyl amines, PTBA, CAS# 1064698-37-8
Perfluoro-N-C1,3-alkyl morpholines, FC-770, CAS# 1093615-61-2
Results and discussion
Any other information on results incl. tables
Constituent |
Kow |
Kaw |
Koa |
Log Koa |
MTDID 50908 |
For range, see below |
Range, 140000 to 166000 |
─ |
─ |
“Components A&H” Unresolved isomeric mixture of Constituent: 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(trifluoromethyl)propan-1-amine and Impurity: 1,1,2,2,3,3,3-heptafluoro-N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(trifluoromethyl)propan-1-amine |
1380000 |
140000 |
9.86 |
0.99 |
“Component B” Constituent: 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(pentafluoroethyl)propan-1-amine |
>3090000 |
140000 |
NC¹ |
NC |
“Component F” Constituent: 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine |
>2770000 |
140000 |
NC |
NC |
“Component D” Impurity: 1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(trifluoromethyl)butan-1-amine |
289000 |
140000 |
2.06 |
0.31 |
Impurity: 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,1,2,3,3,3-heptafluroropropan-2-yl)morpholine (readacross from category member FC-770) |
488000 |
42400 |
11.5 |
1.06 |
1. NC, Not calculated
Applicant's summary and conclusion
- Conclusions:
- The log Koa values of constituents of MTDID 50908 are < 1.1. Minor impurities with higher solubility are expected to be at the high end of this range.
- Executive summary:
The octanol and air partition coefficient (Koa) for constituents and impurities of MTDID 50908 was calculated from experimental dimensionless Henry’s Law constants and experimental Kow values using the simple relationship: Koa = Kow/Kaw. The calculatable log Koa values range from 0.31 to 1.06. The highest value, 1.06, was for a more soluble category member, the predominant component of which is as an impurity of MTDID 50908. This suggests that the other more-soluble, minor impurities will be similarly volatile.
The Koa range was calculated according to an accepted formula using data from GLP- or ISO 17025-compliant guidelines studies. The calculation results are reliable with restrictions and suitable for use in Risk Assessment, Classification & Labelling, and PBT Analysis.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.