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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

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Environmental fate & pathways

Hydrolysis

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Reference
Endpoint:
hydrolysis
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: modeling database
Principles of method if other than guideline:
Data is from HYDROWIN v2.00 of EPI suite.
GLP compliance:
not specified
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Number of replicates:
not specified
Positive controls:
not specified
Negative controls:
not specified
Statistical methods:
not specified
Preliminary study:
not specified
Test performance:
not specified
Transformation products:
not specified
Remarks on result:
other: not specified
Temp.:
25 °C
DT50:
< 10 min
Type:
other: estimated
Remarks on result:
other: At low pH, half-life value was given.
Other kinetic parameters:
not specified
Details on results:
not specified
Results with reference substance:
not specified

HYDROWIN Program (v2.00) Results:

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

SMILES : O=C=Nc(c(c(N=C(=O))cc1)C)c1

CHEM : Benzene, 1,3-diisocyanato-2-methyl-

MOL FOR: C9 H6 N2 O2

MOL WT : 174.16

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

Hydrolyzable Function detected: Isocyanates

-N=C=O

Isocyanates hydrolyze readily in water to yield a carbamic acid, which

decarboxylates to produce CO2 and an amine; the latter immediately

reacts with more isocyanate to yield a disubstituted urea. The hydrolysis

rate increases with electron-withdrawing substituents. Steric hindrance

also influences hydrolysis rate; aliphatic isocyanate rates are:

primary > secondary > tertiary

Even at low pHs, hydrolysis Half-Life < 10 minutes (25 deg C)

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of 2,6-Toluene diisocyanate was estimated to be < 10 mins at low pH (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound 2,6-Toluene diisocyanate (CAS No. 91 -08 -7). The estimated half-life of 2,6-Toluene diisocyanate was evaluated to be < 10 mins at low pH (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound 2,6-Toluene diisocyanate (CAS No. 91 -08 -7). The estimated half-life of 2,6-Toluene diisocyanate was evaluated to be < 10 mins at low pH (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
10 min
at the temperature of:
25 °C

Additional information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound 2,6-Toluene diisocyanate (CAS No. 91 -08 -7). The estimated half-life of 2,6-Toluene diisocyanate was evaluated to be < 10 mins at low pH (at 25ᵒC) respectively, indicating that it is rapidly hydrolysable.