Registration Dossier
Registration Dossier
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EC number: 269-822-7 | CAS number: 68334-30-5 A complex combination of hydrocarbons produced by the distillation of crude oil. It consists of hydrocarbons having carbon numbers predominantly in the range of C9 through C20 and boiling in the range of approximately 163°C to 357°C (325°F to 675°F).
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Regulatory accepted QSAR method for organic chemicals properties assessment.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 009
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR method
- Principles of method if other than guideline:
- EPI Suite, MPBPWIN v.1.43
- GLP compliance:
- no
- Remarks:
- not applicable to QSAR models
- Type of method:
- other: QSAR method
Test material
- Reference substance name:
- data for components
- IUPAC Name:
- data for components
- Details on test material:
- data for components
Constituent 1
Results and discussion
Any other information on results incl. tables
Overview of QSARs estimations on vapour pressure of Diesel Fuel components
Method
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Results |
Remarks |
Reference |
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Hexane, C6H14(CAS No. 110-54-3)
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QSAR estimate |
Selected VP: =150 mm Hg at 25oC; =20000 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=153 mm Hg at 25oC; = 20500 Pa at 25oC (Vapor Pressure, Antoine method)
=147 mm Hg at 25oC; =19600 Pa at 25oC (Vapor Pressure, Modified Grain method)
=156 mm Hg at 25oC; =20900 Pa at 25oC (Vapor Pressure, Mackay method)
|
Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Heptane, C7H16(CAS No. 142-82-5)
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QSAR estimate |
Selected VP: =45.9 mm Hg at 25oC; =6120 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=48 mm Hg at 25oC; = 6400 Pa at 25oC (Vapor Pressure, Antoine method)
=43.8 mm Hg at 25oC; =5840 Pa at 25oC (Vapor Pressure, Modified Grain method)
=48.1 mm Hg at 25oC; =6410 Pa at 25oC (Vapor Pressure, Mackay method)
|
Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Octane, C8H18(CAS No. 111-65-9)
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QSAR estimate |
Selected VP: =14.8 mm Hg at 25oC; =1980 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=15.8 mm Hg at 25oC; = 2110 Pa at 25oC (Vapor Pressure, Antoine method)
=13.8 mm Hg at 25oC; =1840 Pa at 25oC (Vapor Pressure, Modified Grain method)
=15.5 mm Hg at 25oC; =2060 Pa at 25oC (Vapor Pressure, Mackay method)
|
Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
||
Nonane, C9H20(CAS No. 111-84-2)
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QSAR estimate |
Selected VP: =4.96 mm Hg at 25oC; =661 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=5.36 mm Hg at 25oC; = 715 Pa at 25oC (Vapor Pressure, Antoine method)
=4.55 mm Hg at 25oC; =607 Pa at 25oC (Vapor Pressure, Modified Grain method)
=5.14 mm Hg at 25oC; =686 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Decane, C10H22(CAS No. 124-18-5)
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QSAR estimate |
Selected VP: =1.73 mm Hg at 25oC; =231 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=1.89 mm Hg at 25oC; = 251 Pa at 25oC (Vapor Pressure, Antoine method)
=1.58 mm Hg at 25oC; =211 Pa at 25oC (Vapor Pressure, Modified Grain method)
=1.79 mm Hg at 25oC; =239 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Hendecane, C11H24(CAS No. 1120-21-4)
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QSAR estimate |
Selected VP: =0.629 mm Hg at 25oC; =83.8 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=0.681 mm Hg at 25oC; = 90.8 Pa at 25oC (Vapor Pressure, Antoine method)
=0.576 mm Hg at 25oC; =76.9 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.65 mm Hg at 25oC; =86.6 Pa at 25oC (Vapor Pressure, Mackay method)
|
Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Dodecane, C12H26(CAS No. 112-40-3)
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QSAR estimate |
Selected VP: =0.236 mm Hg at 25oC; =31.5 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=0.253 mm Hg at 25oC; = 33.7 Pa at 25oC (Vapor Pressure, Antoine method)
=0.22 mm Hg at 25oC; =29.3 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.245 mm Hg at 25oC; =32.7 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Tridecane, C13H28(CAS No. 629-50-5)
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QSAR estimate |
Selected VP: =0.0921 mm Hg at 25oC; =12.3 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=0.0964 mm Hg at 25oC; = 12.9 Pa at 25oC (Vapor Pressure, Antoine method)
=0.0878 mm Hg at 25oC; =11.7 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.0968 mm Hg at 25oC; =12.9 Pa at 25oC (Vapor Pressure, Mackay method)
|
Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Tetradecane, C14H30(CAS No. 629-59-4)
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QSAR estimate |
Selected VP: =0.0369 mm Hg at 25oC; =4.92 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=0.0375 mm Hg at 25oC; = 5 Pa at 25oC (Vapor Pressure, Antoine method)
=0.0364 mm Hg at 25oC; =4.85 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.0395 mm Hg at 25oC; =5.26 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Pentadecane, C15H32(CAS No. 629-62-9)
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QSAR estimate |
Selected VP: =0.0153 mm Hg at 25oC; =2.03 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain method)
=0.0149 mm Hg at 25oC; = 1.98 Pa at 25oC (Vapor Pressure, Antoine method)
=0.0156 mm Hg at 25oC; =2.08 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.0167 mm Hg at 25oC; =2.22 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Hexadecane, C16H34(CAS No. 544-76-3)
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QSAR estimate |
Selected VP: =0.00696 mm Hg at 25oC; =0.929 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.00603 mm Hg at 25oC; = 0.804 Pa at 25oC (Vapor Pressure, Antoine method)
=0.00696 mm Hg at 25oC; =0.929 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.00729 mm Hg at 25oC; =0.972 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Heptadecane, C17H36(CAS No. 629-78-7)
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QSAR estimate |
Selected VP: =0.00324 mm Hg at 25oC; =0.432 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.00252 mm Hg at 25oC; = 0.335 Pa at 25oC (Vapor Pressure, Antoine method)
=0.00324 mm Hg at 25oC; =0.432 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.00332 mm Hg at 25oC; =0.443 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Octadecane, C18H38(CAS No. 593-45-3)
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QSAR estimate |
Selected VP: =0.00146 mm Hg at 25oC; =0.195 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.00101 mm Hg at 25oC; = 0.135 Pa at 25oC (Vapor Pressure, Antoine method)
=0.00146 mm Hg at 25oC; =0.195 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.00146 mm Hg at 25oC; =0.195 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Nonadecane, C19H40(CAS No. 629-92-5)
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QSAR estimate |
Selected VP: =0.000673 mm Hg at 25oC; =0.0897 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.000408 mm Hg at 25oC; = 0.0543 Pa at 25oC (Vapor Pressure, Antoine method)
=0.000673 mm Hg at 25oC; =0.0897 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.000652 mm Hg at 25oC; =0.087 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Eicosane, C20H42(CAS No. 112-95-8)
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QSAR estimate |
Selected VP: =0.00031mm Hg at 25oC; =0.0413 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.000163 mm Hg at 25oC; = 0.0217 Pa at 25oC (Vapor Pressure, Antoine method)
=0.00031 mm Hg at 25oC; =0.0413 Pa at 25oC (Vapor Pressure, Modified Grain method)
=0.000292 mm Hg at 25oC; =0.389 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Toluene, C7H8(CAS No. 108-88-3)
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QSAR estimate |
Selected VP: =23.7 mm Hg at 25oC; =3160 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain methods)
=25.1 mm Hg at 25oC; = 3340 Pa at 25oC (Vapor Pressure, Antoine method)
=22.3 mm Hg at 25oC; =2970 Pa at 25oC (Vapor Pressure, Modified Grain method)
=29.2 mm Hg at 25oC; =3890 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Ethylbenzene, C8H10(CAS No. 100-41-4)
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QSAR estimate |
Selected VP: =7.59 mm Hg at 25oC; =1010 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain methods)
=8.19 mm Hg at 25oC; = 1090 Pa at 25oC (Vapor Pressure, Antoine method)
=7 mm Hg at 25oC; =933 Pa at 25oC (Vapor Pressure, Modified Grain method)
=9.83 mm Hg at 25oC; =1310 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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p-Xylene, C8H10(CAS No. 106-42-3)
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QSAR estimate |
Selected VP: =6.87mm Hg at 25oC; =916 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain methods)
=7.42 mm Hg at 25oC; = 989 Pa at 25oC (Vapor Pressure, Antoine method)
=6.32 mm Hg at 25oC; =843 Pa at 25oC (Vapor Pressure, Modified Grain method)
=8.93 mm Hg at 25oC; =1190 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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o-Xylene, C8H10(CAS No. 95-47-6)
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QSAR estimate |
Selected VP: =6.81mm Hg at 25oC; =908 Pa at 25oC (Vapor Pressure, Mean of Antoine & Grain methods)
=7.35 mm Hg at 25oC; = 980 Pa at 25oC (Vapor Pressure, Antoine method)
=6.27 mm Hg at 25oC; =835 Pa at 25oC (Vapor Pressure, Modified Grain method)
=8.85 mm Hg at 25oC; =1180 Pa at 25oC (Vapor Pressure, Mackay method)
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Valid with restrictions (2); QSAR method; Estimated values |
MPBPWIN (v.1.43) |
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Applicant's summary and conclusion
- Conclusions:
- the QSAR estimated values for vapour pressure of Diesel Fuel paraffinic components indicate very low vapour pressure for this substance.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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