Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 609-271-5 | CAS number: 36609-29-7
- 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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- Non-GLP study conducted to OECD 111. However, a number of deviations from the guideline were recorded.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 111 (Hydrolysis as a Function of pH)
- Deviations:
- yes
- Remarks:
- Guideline regarding temperature variation (50 ± 0.5°C) not fulfilled
- Principles of method if other than guideline:
- The demands of the guideline regarding sterility and temperature variation (50 ± 0.5°C) were not fulfilled (the heating cabinet instruction manual stated that the temperature should not vary more than ± 0.4°C, this was however not controlled), but considered to be of little significance to the result.
- GLP compliance:
- not specified
- Remarks:
- The demands of the guideline regarding sterility and temperature variation (50 ± 0.5°C) were not fulfilled, but considered to be of little significance to the result. See notes in the field above.
- Radiolabelling:
- no
- Analytical monitoring:
- no
- Details on sampling:
- Tier 1: Sampling interval for the parent/transformation products: 5 days
Tier 2 (pH 9 only): 0, 3, 7, 24, 31, 48, 55, 76,, 150 and 172 hours. - Buffers:
- pH 4 buffer: pH 4 ± 0.01 (20°C) (citric acid/sodium hydroxide/hydrogen chloride)
pH 7 buffer: pH 7 ± 0.01 (20°C) (di-sodium hydrogen phosphate/potassium di-hydrogen phosphate)
pH 9 buffer: pH 9 ± 0.01 (20°C) (boric acid/potassium chloride/sodium hydroxide)
All water used were of grade 1 according to EN-ISO 3696-1995. - Details on test conditions:
- Tier 1, Preliminary test
Test conditions
The test was started at 2011-11-02. Duplicate samples were made for each pH. About 500 mg of the substance was dissolved in 50 ml of water. The solubility in water, of especially the higher molecular components is very low, and the insoluble material is filtered off by passing the solution through a 0.45 μm syringe filter. 10 ml of the filtered solution is diluted in 20 ml of pH buffer. The mixture was then divided in half and stored for five days, the reference part in a freezer (-20 °C) and the other in a heating cabinet (50 °C).
GC-analysis, composition of dissolved product:
Since the insoluble higher molecular components are filtered off prior to dilution in pH buffers, high temperature GC with on-column injection was run, in order to find out the composition of the product components that actually were dissolved:
Sample preparation: As above, 500 mg/50 ml water (2 replicates), filtered. About 20-25 ml (20-25 g) of the filtered solutions were evaporated to dryness at 80 °C over night in a heating cabinet. The residue, corresponding to the dissolved material was weighed out, results were about 55 mg, which means that only about 20-25 % (22.5% for Rep.1 and 22.5% for Rep. 2) of the 500 mg of substance dissolves in 50 ml of water, the rest is insoluble and is filtered away. The residues were analysed according to the GC-method, see under methods. Results are summarised in Table 2 (presented in section 'Any other information on materials and methods incl. tables').
To compensate for the difference in response due to the silylation a normalisation was done by dividing the area with the ratio between the molecular weight of the derivative and that of the underivatised molecule.
As expected, the water soluble part only consists of the low molecular part of the substance.
pH measurements
pH in the solutions was checked at the start and after five days. Results are summarised in Tables 3 and 4 (presented in section 'Any other information on materials and methods incl. tables'). - Duration:
- 5 d
- pH:
- 4
- Temp.:
- 50 °C
- Initial conc. measured:
- 10 g/L
- Duration:
- 5 d
- pH:
- 7
- Temp.:
- 50 °C
- Initial conc. measured:
- 10 g/L
- Duration:
- 5 d
- pH:
- 9
- Temp.:
- 50 °C
- Initial conc. measured:
- 10 g/L
- Number of replicates:
- Tier 1: Two replicates
Tier 2: Two replicates - Statistical methods:
- The log-transformed data vs. time for CAPA 2047A indicates a linear function equated with a first order reaction rate, which means that the rate constant (kobs) for the hydrolysis of CAPA 2047A at pH 9, 50 °C is given by the expression:
kobs = (1/t) In (A0/At) (2) - Preliminary study:
- HPLC- and GC-analysis
After five days the mixtures were analysed using HPLC and GC. The amount of free 6-hydroxyhexanoic acid (hydrolysis product) was quantified using external standard calibration (HPLC).
6-hydroxyhexanoic acid reference was prepared by treating ε-caprolactone with 1 M NaOH at 80 °C for 1 h.
Also the decrease in concentration of the dissolved product CAPA 2047A (oligomers) was estimated by calculating the decrease in area of a group of three peaks representing the different oligomers.
All samples were allowed to reach room temperature and were then injected on the HPLC-system without dilution.
Refer to tables 5 to 7 presented in section 'Any other information on results incl. tables'. - Transformation products:
- not measured
- pH:
- 4
- Temp.:
- 50 °C
- Remarks on result:
- hydrolytically stable based on preliminary test
- pH:
- 7
- Temp.:
- 50 °C
- Remarks on result:
- hydrolytically stable based on preliminary test
- pH:
- 9
- Temp.:
- 50 °C
- DT50:
- ca. 35 h
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: The higher molecular oligomers of CAPA 2043 is not soluble in water, meaning that only the lower molecular oligomers are submitted to the hydrolysis conditions.
- Details on results:
- Tier 2, Hydrolysis of unstable substances
The preliminary test, Tier 1, indicated hydrolysis of less than 10 % for pH 4 and pH 7. At pH 9 the product seems to be over 90 % hydrolysed after 5 days in 50 °C . Therefore, Tier 2, Hydrolysis of unstable substances, was also performed for pH 9, 50 °C.
Duplicate samples were analysed.
Preparation of solutions was done in the same way as in Tier 1, except no part of the solution was kept in a freezer (-20 °C) for reference. Samples were taken out between 0-172 h after preparation, and analysed by HPLC according to the same methods as in Tier 1. pH was measured at the start and again at the end of the trial.
Refer to tables 8 to 11 presented in section 'Any other information on results incl. tables'. - Validity criteria fulfilled:
- yes
- Conclusions:
- Preliminary test (Tier 1) showed that the product CAPA 2047A can be considered stable at pH 4 and 7 (50 °C).
At pH 9 (50 °C), CAPA 2047A seemed to be hydrolysed to a high degree within 5 days. Kinetic studies gave a half-life of about 35 h at the given conditions.
It is also worth mentioning the fact that the higher molecular oligomers of CAPA 2043 is not soluble in water, see Table 2, which means that only the lower molecular oligomers are submitted to the hydrolysis conditions. - Executive summary:
A study was conducted to guideline 111 using the substance CAPA 2047A. The product CAPA 2047A can be considered stable at pH 4 and 7 (50 °C). At pH 9 (50 °C), CAPA 2047A seemed to be hydrolysed to a high degree within 5 days. Kinetic studies gave a half-life of about 35 h at the given conditions for pH 9.
Reference
Table 5. Results for pH 4
pH 4 |
1,6 HDO (mg/L) |
6-hydroxyhexanoic acid (mg/L) |
oligomers (area) |
% hydrolysed* |
Replicate 1 -20 °C |
81 |
<10 |
5.621 |
- |
Replicate 1 50 °C |
91 |
22 |
5.534 |
2 |
Replicate 2 -20 °C |
71 |
<10 |
5.685 |
- |
Replicate 2 50 °C |
90 |
22 |
5.593 |
2 |
* The areas of 3 peaks representing oligomers (product) are summed up. Results from reference samples (-20 °C) are set to 0 = 0 % hydrolysed = no hydrolysis. The amount of hydrolysis taking place is then calculated by:
%hydrolysed = (1 -(Area0/Areat)) x 100 (1)
Area0 = area of oligomers in reference sample (-20 °C) for Tier 1, and oligomer-area for sample at t = 0 h, for Tier 2. Areat = area of oligomers in sample kept at 50 °C for Tier 1, and oligomer-area for sample at t = n h, for Tier 2.
Table 6. Results for pH 7.
pH 7 |
1,6 HDO (mg/L) |
6-hydroxyhexanoic acid (mg/L) |
oligomers (area) |
% hydrolysed |
Replicate 1 -20°C |
89 |
<10 |
5.287 |
- |
Replicate 1 50°C |
100 |
32 |
5.072 |
4 |
Replicate 2 -20°C |
87 |
<10 |
5.662 |
- |
Replicate 2 50°C |
94 |
34 |
5.459 |
4 |
Table 7. Results for pH 9.
pH 9 |
1,6 HDO (mg/L) |
6-hydroxyhexanoic acid (mg/L) |
ε-caprolactone (mg/L) |
oligomers (area) |
%hydrolysed |
Replicate 1 -20°C |
85 |
<10 |
10 |
5.364 |
- |
Replicate 1 50°C |
380 |
430 |
<10 |
0.472 |
91 |
Replicate 2 -20°C |
90 |
<10 |
12 |
5.665 |
- |
Replicate 2 50°C |
400 |
460 |
<10 |
0.545 |
90 |
Table 8. Results for 1,6-HDO, Tier 2
Time (h) |
1,4-BDO (mg/L) |
pH |
|
Replicate 1 |
Replicate 2 |
||
0 |
100 |
98 |
9.1 |
3 |
120 |
110 |
- |
7 |
160 |
150 |
- |
24 |
240 |
230 |
- |
31 |
270 |
250 |
- |
48 |
280 |
300 |
- |
55 |
330 |
350 |
- |
76 |
340 |
350 |
- |
150 |
410 |
410 |
- |
172 |
400 |
400 |
8.8 |
Table 9. Results for 6-hydroxyhexanoic acid, Tier 2
Time (h) |
6-hydroxyhexanoic acid (mg/L) |
pH |
|
Replicate 1 |
Replicate 2 |
||
0 |
<10 |
<10 |
9.1 |
3 |
37 |
40 |
- |
7 |
77 |
76 |
- |
24 |
200 |
210 |
- |
31 |
240 |
240 |
- |
48 |
310 |
310 |
- |
55 |
330 |
330 |
- |
76 |
380 |
390 |
- |
150 |
470 |
470 |
- |
172 |
480 |
480 |
8.8 |
Table 10. Results for product CAPA 2047A (oligomers), Tier 2
Time (h) |
Capa 2047A |
pH |
|||
Replicate 1 |
Replicate 2 |
||||
area |
%hydrolysis |
area |
%hydrolysis |
||
0 |
5.686 |
- |
5.722 |
- |
9.1 |
3 |
5.364 |
6 |
5.400 |
6 |
- |
7 |
4.921 |
14 |
4.931 |
14 |
- |
24 |
3.430 |
40 |
3.383 |
41 |
- |
31 |
3.016 |
47 |
2.965 |
48 |
- |
48 |
2.176 |
62 |
2.102 |
63 |
- |
55 |
1.965 |
65 |
1.890 |
67 |
- |
76 |
1.390 |
76 |
1.308 |
77 |
- |
150 |
0.339 |
94 |
0.360 |
94 |
- |
172 |
0.210 |
96 |
0.242 |
96 |
8.8 |
Table 11. Calculation of kobs (pH 9, 50 °C)
t (s) |
t (h) |
Replicate 1 |
Replicate 2 |
||
At |
kobs(s-1) |
At |
kobs(s-1) |
||
10800 |
3 |
5.364 |
5.4 x 10-6 |
5.400 |
5.36 x 10-6 |
25200 |
7 |
4.921 |
5.73 x 10-6 |
4.931 |
5.90 x 10-6 |
86400 |
24 |
3.430 |
5.85 x 10-6 |
3.383 |
6.08 x 10-6 |
111600 |
31 |
3.016 |
5.68 x 10-6 |
2.965 |
5.89 x 10-6 |
172800 |
48 |
2.176 |
5.56 x 10-6 |
2.101 |
5.80 x 10-6 |
198000 |
55 |
1.965 |
5.37 x 10-6 |
1.890 |
5.59 x 10-6 |
273600 |
76 |
1.390 |
5.15 x 10-6 |
1.308 |
5.39 x 10-6 |
540000 |
150 |
0.339 |
5.22 x 10-6 |
0.360 |
5.12 x 10-6 |
619200 |
172 |
0.210 |
5.33 x 10-6 |
0.242 |
5.11 x 10-6 |
Mean value |
5.5 x 10-6 |
|
5.6 x 10-6 |
||
sd |
0.2 x 10-6 |
0.4 x 10-6 |
Half-life (t0.5) of the reaction at pH 9, 50 °C is then given by:
t0.5 = In2/ kobs (3)
Which gives t0.5≈35 ± 2 h.
Description of key information
A reliable experimental study (with acceptable restrictions) conducted according to OECD Guideline 111 is available which shows that 2-Oxepanone, polymer with 1,6-hexanediol is hydrolytically stable.
Key value for chemical safety assessment
Additional information
A study was conducted to OECD guideline 111 using the substance 2-Oxepanone, polymer with 1,6-hexanediol. The substance can be considered stable at pH 4 and 7 (50 °C). At pH 9 (50 °C), 2-Oxepanone, polymer with 1,6-hexanediol seemed to be hydrolysed to a high degree within 5 days. Kinetic studies gave a half-life of about 35 h at the given conditions for pH 9.
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.