3-methoxy-3-methylbutan-1-ol

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter

the study does not need to be conducted because the substance and its relevant degradation products decompose rapidly

Reference 2

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

According to REACH Annex VIII column 2, adsorption/desorption studies can be waived for substances with a low potential for adsorption. MMB has a log Kow < 1 and is readily biodegradable. Hence, adsorption/desorption studies can be waived for this substance. QSAR calculations indiate a log Koc value of 0.41. Therefore MMB is not expected to bind to soils but rather, if released, will partition to the water compartment. Henry's law constant is reported as 0.1 Pa x m3/mol. Distribution of MMB which is emitted to water has been modelled. It is not expected that MMB will end in the soil compartment.

Principles of method if other than guideline:

QSAR EPISUITE KOCWIN v2 (2012)

Type:

Koc

Value:

1.99 L/kg

Remarks on result:

other: Estimate from MCI (L/kg)

Type:

Koc

Value:

3.33 L/kg

Remarks on result:

other: estimate from Log Pow (L/kg)

Type:

log Koc

Value:

0.3 dimensionless

Remarks on result:

other: estimated from MCI

Type:

log Koc

Value:

0.52 dimensionless

Remarks on result:

other: estimated from log Pow

Key result

Type:

Koc

Value:

2.66 L/kg

Remarks on result:

other: average value

Key result

Type:

log Koc

Value:

0.41 dimensionless

Remarks on result:

other: average value

KOCWIN Program (v2.00) Results:

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

SMILES : O(C(CCO)(C)C)C

CHEM  : 1-Butanol, 3-methoxy-3-methyl-

MOL FOR: C6 H14 O2

MOL WT : 118.18

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

First Order Molecular Connectivity Index : 3.621

Corrected Log Koc : 0.2981

Estimated Koc: 1.986 L/kg

 

Koc Estimate from Log Kow:

Corrected Log Koc: 0.52

 Estimated Koc: 3.33 L/kg

Validity criteria fulfilled:

yes

Conclusions:

The adsorption potential of MMB was estimated using KOCWIN from EPISUITE. The estimated on average values were a Koc of 2.66 L/kg and a log Koc of 0.41.

Description of key information

Estimated Log Koc = 0.41

Key value for chemical safety assessment

Koc at 20 °C:

2.66

Additional information

QSAR calculations indiate a log Koc value of 0.41. Therefore MMB is not expected to bind to soils but rather, if released, will partition to the water compartment. Henry's law constant is reported as 0.1 Pa x m3/mol. Distribution of MMB which is emitted to water has been modelled. It is not expected that MMB will end in the soil compartment.