Registration Dossier

Environmental fate & pathways

Hydrolysis

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
hydrolysis
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Data is from HYDROWIN v2.00 of EPI suite.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): Anisoyl chloride
- Common name: 4-Methoxybenzoyl Chloride
- Molecular formula: C8H7ClO2
- Molecular weight: 170.5943 g/mol
- Smiles notation: c1(ccc(cc1)OC)C(=O)Cl
- InChl: 1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Positive controls:
not specified
Negative controls:
not specified
Transformation products:
not specified
Key result
Temp.:
25 °C
DT50:
16 s
Type:
not specified
Remarks on result:
other: Other details not known

HYDROWIN Program (v2.00) Results:

================================

SMILES : O=C(c(ccc(OC)c1)c1)CL

CHEM : Benzoyl chloride, 4-methoxy-

MOL FOR: C8 H7 CL1 O2

MOL WT : 170.60

--------------------------- HYDROWIN v2.00 Results ---------------------------

Hydrolyzable Function detected: Acyl Halides

R-C(=O)-halogen {Cl, Br, I, F}

(where R is a carbon or halogen)

Acyl halides react readily (some violently) with water to yield the

parent acid and hydrogen halide. For example, acetyl chloride hydrolyzes

to yield acetic acid and hydrochloric acid. Hydrolysis half-lives are

less than 10 minutes (or faster).

Experimental Half-Lives at 25 deg C (HSDB, 2007; Mabey & Mill, 1978):

Benzoyl chloride: 16 seconds

Validity criteria fulfilled:
not specified
Conclusions:
The half-life of Anisoyl chloride was determined to be 16 seconds (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable in water.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2018) prediction model was used to predict the hydrolysis half-life of test compound Anisoyl chloride (CAS No. 100 -07 -2). The  half-life of Anisoyl chloride was determined to be 16 seconds (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable in water.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2018) prediction model was used to predict the hydrolysis half-life of test compound Anisoyl chloride (CAS No. 100 -07 -2). The  half-life of Anisoyl chloride was determined to be 16 seconds (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable in water.

Key value for chemical safety assessment

Half-life for hydrolysis:
16 s
at the temperature of:
25 °C

Additional information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2018) prediction model was used to predict the hydrolysis half-life of test compound Anisoyl chloride (CAS No. 100 -07 -2). The  half-life of Anisoyl chloride was determined to be 16 seconds (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable in water.