Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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: 226-133-6 | CAS number: 5292-43-3
Endpoint summary
Administrative data
Description of key information
Additional information
There are no experimental/literature available data on tert-butyl bromoacetate, thus the environmental fate and pathway has been investigated using data calculated by estimation tools.
| Endpoint | Value / result | Reference |
| Biodegradation in water | ||
| Ready biodegradable: NO | Data estimated by the US Environmental Protection Agency’s EPISuite™ (BIOWIN v4.10). | |
| Ready biodegradable: NO | Data predicted using VEGA Qsar model (IRFMN). (a) | |
| Endpoint | Value / result | Reference |
| Bioconcentration BCF | ||
| BCF = 16.7 at pH 5.5 and 7.4) | Data predicted by ACD/Labs platform. | |
| BCF = 10.9 | Data predicted by the US Environmental Protection Agency’s EPISuite™ (regression-based method). | |
| BCF = 5.7 | Data predicted using VEGA Qsar model (CAESAR). (b) | |
| BCF = 11.9 | Data predicted using VEGA Qsar model (Meylan). (c) | |
| BCF = 2.1 | Data predicted using VEGA Qsar model (Read-across). (d) | |
| Endpoint | Value / result | Reference |
| Adsorption / desorption (Koc) | ||
| 261 (at pH 5.5 and 7.4) | Data predicted by ACD/Labs platform. | |
| 102 | Data predicted by the US Environmental Protection Agency’s EPISuite™ (Kow method). | |
| Henry's Law constant at 25 °C | 0.0000473 atm m3/mol | Data predicted by the US Environmental Protection Agency’s EPISuite™ (Bond SAR method). |
| logKoa | 4.79 | Data predicted by the US Environmental Protection Agency’s EPISuite™. |
Details on VEGA predictions
| Applicability domain comparison | Model |
| Predicted compound is outside the AD of the model. | (a) |
| Similar molecules in the training set have experimental values that disagree with the predicted value. | (a) |
Details on EPISuite prediction
| Rapid Probability Models | Expert Survey Biodegradation Results | MITI Biodegradation probability | Anaerobic Biodegradation Probability |
| Biowin1 (linear): 0.5988 | Biowin3 (ultimate): 2.7252 (weeks - months) | Biowin5 (linear): 0.6906 | Biowin7 (linear): 0.82 |
| Biowin2 (non-linear): 0.1361 | Biowin4 (primary): 3.66772 (days - weeks) | Biowin6 (non-linear): 0.4186 |
Both EPISuite and VEGA reports that the substance is not readily biodegradable, but the predictions have low reliability. However, according to the work of Hiromatsu et al. (2000), the substance presents functional groups which are associated to a negative biodegradability potential, i.e. the presence of an halogen and a quaternary carbon.
Considering both the sources, it can be concluded that the subtance should not be readily biodegradable.
Regarding the hydrolysis, despite the chemical contains an alkyl ester functional group, which is potentially hydrolizable, the presence of a steric bulky substituent (in this case a tert-butyl) significantly decrease the neutral and base hydrolysis rate constants. The presence of an halogen on the other hand generally increases the reaction kinetics, however this effect is typical only for very high electronegative halogen (e.g. chlorine), due to their high electronegativity (Larson and Weber, 1994). The EPISuite software calculated a Kb half-life value of 2 and 20 days at pH 8 and 7, respectively.
The substance does not have an high affinity to the non-polar phase, presents a good water solubility and a low vapor pressure. For this reason, the water environmental compartment should be the main in which the substance will show the highest partitioning, based on its physicochemical properties.
The penetration by passive diffusion across biological membranes is facilitated by its low molecular weight; however, due to the low octanol/water partition coefficient (and consequently the bioaccumulation factor BCF), the chemical should not show an high bioaccumulation potential. BCF predictions are rather in agreement between the assessed models and shows acceptable reliability.
REFERENCE
Hiromatsu K. et al., Prediction for biodegradability of chemicals by an empirical flowchart, Chemosphere, 2000.
Larson R.A. and Weber E.J., Reaction mechanisms in environmental organic chemistry, Lewis Publishers, 1994.
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.
