3-{3-[(3,5,5-trimethylhexanoyl)oxy]-2,2-bis({[(3,5,5-trimethylhexanoyl)oxy]methyl})propoxy}-2,2-bis({[(3,5,5-trimethylhexanoyl)oxy]methyl})propyl 3,5,5-trimethylhexanoate

Henry's Law constant

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

05 May 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR determination using a bond or group contribution estimation method.

GLP compliance:

no

H:

> 0 atm m³/mol

Temp.:

25 °C

Remarks on result:

other: Group contribution method (4.99 E-16 atm m3/moL); Bond contribution method (2.23 E-13 atm m3/moL)

H:

> 0 Pa m³/mol

Remarks on result:

other: Group contribution method (5.06 E-11 Pa m3/moL); Bond contribution method (2.26 E-08 Pa m3/moL)

Key result

H:

13.1 atm m³/mol

Temp.:

25 °C

Remarks on result:

other: Calculated by EPISUITE using experimentally determined vapour pressure divided by water solubility

Conclusions:

Henry's Law constant was calculated to be 5.06 E-11 to 2.26 E-08 Pa m3/moL indicating the substance is unlikely to partition to air. However, by considering the ratio between experimentally determined values for vapour pressure and water solubility, EPISUITE predicts Henry's Law constant to be 0.098 atm m3/moL and calculates half-life for volatilisation from water to be 3.398 hours (modal river) and 13.11 days (modal lake).

Executive summary:

Henry's Law constant was calculated to be 4.99 E-16 to 2.23 E-13 atm m3/moL or 5.06 E-11 to 2.26 E-08 Pa m3/moL, which indicates the substance is unlikely to partition to air. However, by considering the ratio between experimentally determined values for vapour pressure and water solubility, EPISUITE predicts Henry's Law constant to be 0.098 atm m3/moL and calculates half-life for volatilisation from water to be 3.398 hours (modal river) and 13.11 days (modal lake). Nevertheless, the test item is non-hazardous to the environment and the percentage in the atmospheric compartment is low. It is therefore concluded that the registered substance presents no hazard to air.

Reference 2

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Calculation based on a measured water solubility value and vapour pressure

Principles of method if other than guideline:

Calculated from the measured water solubility and vapour pressure

GLP compliance:

no

H:

0 - 0.001 Pa m³/mol

Temp.:

25 °C

Executive summary:

Henry's law constant was calculated to be 8.7E-04Pa.m3/mol at 25 °C based on experimental water solubility vapour pressures. This value indicates a low rate of volatilisation from surface water is expected.

Reference 3

Endpoint:

Henry's law constant

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Justification for type of information:

To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.

Reason / purpose for cross-reference:

read-across source

H:

0 - 0.001 Pa m³/mol

Temp.:

25 °C

Executive summary:

Henry's law constant was calculated to be 8.7E-04Pa.m3/mol at 25 °C based on experimental water solubility vapour pressures. This value indicates a low rate of volatilisation from surface water is expected.

Description of key information

Henry's Law constant was calculated to be 4.99 E-16 to 2.23 E-13 atm m3/moL or 5.06 E-11 to 2.26 E-08 Pa m3/moL (EPISUITE HENRYWIN v.3.20)

Additional information

Henry's Law constant was calculated to be 4.99 E-16 to 2.23 E-13 atm m3/moL or 5.06 E-11 to 2.26 E-08 Pa m3/moL, which indicates the substance is unlikely to partition to air. However, by considering the ratio between experimentally determined values for vapour pressure and water solubility, EPISUITE predicts Henry's Law constant to be 0.098 atm m3/moL and calculates half-life for volatilisation from water to be 3.398 hours (modal river) and 13.11 days (modal lake). Nevertheless, the test item is non-hazardous to the environment and the percentage in the atmospheric compartment is low. It is therefore concluded that the registered substance presents no hazard to air.