1,2-epoxybutane

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

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

Principles of method if other than guideline:

KOCWIN 2.00

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Specific details on test material used for the study:

INPUT PATRANETERS
SMILES: O(C1CC)C1
Log Kow (octanol-water): -
Boiling Point (deg C) : 63.30
Melting Point (deg C) : -150.00
Vapor Pressure (mm Hg) : 180
Water Solubility (mg/L): 95000
Henry LC (atm-m3/mole) : -

Type:

log Koc

Value:

1.31

Remarks on result:

other: coorected, log Kow method; the substance is within the applicabilty domain of the model

Key result

Type:

Koc

Value:

20.43 L/kg

Remarks on result:

other: log Kow method; the substance is within the applicabilty domein of the model

Type:

Koc

Value:

9.907 L/kg

Remarks on result:

other: MCI method, the substance is within the applicability domain of the model

Type:

log Koc

Value:

0.996

Remarks on result:

other: corrected, MCI method: the substance is within the applicability domain of the model

QPRF:

Model:	KOCWIN v2.00	MCI & Log Kow method
Substance:	Oxirane, ethyl-
CAS-#:	106-88-7
SMILES:	O(C1CC)C1
Molecular weight (g/mol):	72.11
Log Kow (experimental data):	0.68	Reference:	EPISUITE - KOWWIN data base match
	Molecular weight (g/mol)				log Kow
	Minimum	Maximum	Average		Minimum	Maximum
Training set	32.04	665.02	224.4		-2.11	8.12
Validation set	73.14	504.12	277.8		-5.98	8.68
Assessment of molecular weight	Molecular weight within range of training set, but not within validation set.
Assessment of log Kow (only relevant for log Kow method)	Log Kow within range of training and validation set.
Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set
Correction Factor Descriptor	Coefficient for Molecular Connectivity Index (MCI) Regression Methodology		Coefficient for log Kow Regression Methodology	Occurrence		No. of instances of each bond found for the current substance
Ether, aliphatic (-C-O-C-)	-0.871597		-0.090599	20	2	1
						.
(a) Counted up to twice per structure, regardless of number of occurrences.						.
(b) Either one or both carbons aromatic; if both carbons aromatic, can not be cyclic.						.
(c) Any nitrogen attached to double bond is not counted; also, carbonyl and thiocarbonyl are not counted as carbons.						.
(d) This is the only fragment counted, even if other fragments occur.						.
(e) Not included in regression derivation; estimated from other carbonyl fragments.						.
(f) Counted only once per structure, regardless of number of occurrences.						.

Validity criteria fulfilled:

yes

Remarks:

The test item is with the applicability domain of the model

Conclusions:

Adsorption to solid soil phase is not expected.

Description of key information

Based upon a calculated log Koc adsorption to solid soil phase is not expected.

Key value for chemical safety assessment

Koc at 20 °C:

20.43

Additional information

As calculated using KOCWIN v.2.00 in EPIwin v.4.11, the Koc of the test item is 20.43 L/Kg (log Koc 1.3)  based on the log Kow method[BASF, 2014].