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Physical & Chemical properties

Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
other: The pKa was estimated using the software SPARC (SPARC Performs Automated Reasoning in Chemistry) software (v4.5)
Adequacy of study:
key study
Study period:
2011-06-23
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Study conducted in accordance with generally accepted scientific principles, possibly with incomplete reporting or methodological deficiencies, which do not affect the quality of relevant results.
Qualifier:
no guideline required
Principles of method if other than guideline:
The pKa was estimated using the software SPARC (SPARC Performs Automated Reasoning in Chemistry) software (v4.5)
GLP compliance:
no
Dissociating properties:
yes
pKa:
9.82
Temp.:
25 °C
Conclusions:
The result is : pKa (Benzyl Salicylate, 25 °C) = 9.82.

This suggests that the pKa of Benzyl salicylate is outside the environmentally relevant pH range , and that the molecule therefore is undissociated under normal conditions.
Executive summary:

Benzyl Salicylate is a salicylic acid ester containing a phenol group.

Therefore, to assess whether this molecule does ionise in the environmentally relevant pH range, the pKa was estimated using the SPARC (SPARC Performs Automated Reasoning in Chemistry) software (v4.5), recommended for this purpose by the Technical Guidance Document to Industry on the Information Requirements for REACH.

The result is : pKa (Benzyl Salicylate, 25 °C) = 9.82.

This suggests that the pKa of Benzyl salicylate is outside the environmentally relevant pH range , and that the molecule therefore is undissociated under normal conditions.

Description of key information

Dissociation constant 9.82 (calculation)

Key value for chemical safety assessment

Additional information

pKa (Benzyl Salicylate, 25 °C) = 9.82.

This suggests that the pKa of Benzyl salicylate is outside the environmentally relevant pH range (4 to 9 for surface waters, about 8 for marine environments and between 5.5 and 7.5 for agricultural soil and STP tanks - ECHA Guidance Ch R.7a ), and that the molecule therefore is undissociated under normal conditions.