Fate, weathering, behaviour and toxicity of priority Hazardous and Noxious Substances

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On this database it is collected information on fate, weathering, behaviour and toxicity of priority Hazardous and Noxious Substances (HNS) from different sources. This systematized information is a useful tool to predict the behaviour of priority HNS in accidental spills, backing spill preparedness and effective decision-making process. This database also provides an important support to environmental and human health risk assessment, and monitoring actions.

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Name: Hexane

CAS Number: 110-54-3

UN Number: 1208

Formulae: C6H14

Name: Hexane

CAS Number: 110-54-3

UN Number: 1208

Formulae: C6H14

Physicochemical properties/Characteristics

E

Physical behaviour (GESAMP, 2016)

1, 2

86.178

Molecular Weight
(g/mol)

2

0.65

Density
(kg/L)

2

20.4

Vapour pressure
(KPa; 25ºC)

2

9.50

Water solubility
(mg/L; 25ºC)

2

0.33

Dynamic viscosity
(mPa.s; 20ºC)

2, 3

-95.3

Melting point (ºC)

2

68.7

Boiling point (ºC)

2

24.2

Volatilization half-life (days)

4
  1. G: gas; D: dissolver; E: evaporator; F: floater; S: sinker; GD: gas/dissolver; DE: dissolver/evaporator; FD: floater/dissolver; FE: floater/evaporator; FED: floater/evaporator/dissolver; Fp: persistent floater; SD: sinker/dissolver
  2. Values collected from the literature and public databases e.g. PubChem
  3. “-“ corresponds to values not found
  4. Values estimated with models of the EPI suiteTM

Fugacity/Persistence

8.99

Air

4, 5

90.05

Water

4, 5

0.00

Soil

4, 5

0.54

Sediment

4, 5

6.8

Persistence (days)

4
  1. Values estimated with models of the EPI suiteTM
  2. In the present study, only emissions in water were considered

Physicochemical degradation/Biodegradation

23.5

Atmosferic Oxidation (hours)

4

R

Biodegradation rate (GESAMP, 2016)

6, 7

0.86

Aerobic biodegradation probability

4

3.99 days

Primary aerobic biodegradation half-life

4, 8

3.31 days-weeks

Ultimate aerobic biodegradation half-life

4, 8

4.7

Hydrocarbon Biodegradation half-life (days)

3, 4

0.46

Anaerobic Biodegradation probability

4
  1. “-“ corresponds to values not found
  2. Values estimated with models of the EPI suiteTM
  3. Results obtained from the literature
  4. GESAMP criteria consider substances to be “readily biodegradable” (R) if, in 28-day biodegradation studies, the following levels of degradation are achieved: in tests based upon dissolved organic carbon (DOC) die-away: ≥ 70%; or in tests based upon oxygen depletion or carbon dioxide generation: ≥ 60% of the theoretical maxima; or where only chemical oxygen demand (COD) and biochemical oxygen demand (BOD5) data are available, the ratio of BOD5/COD ≥ 0.5; or where other convincing scientific evidence is available to demonstrate that the substance can be degraded (biotically and/or abiotically) in the aquatic environment to a level of > 70% within a 28-day period. Otherwise they are “not readily biodegradable” (NR) (GESAMP, 2014).
  5. See Table 1 in the supplementary material for more information on the rating reported by Boethling et al. (1994)

Bioaccumulation/Biotransformation

1.15

Biotransformation half-life (days)

2

3.90

Partition coefficient (log Kow)

2

307.1

Bioconcentration factor (BFC)

4

3

Bioaccumulation rate (GESAMP, 2016)

9

2.75

Adsorption coefficient (log koc)

2
  1. Values collected from the literature and public databases e.g. PubChem
  2. Values estimated with models of the EPI suiteTM
  3. See Table 2 in the supplementary material for more information on Bioaccumulation rate classification (GESAMP, 2014)

Aquatic Toxicity

4

Acute toxicity (GESAMP, 2016)

10

-

Chronic toxicity (GESAMP, 2016)

3, 10
  1. “-“ corresponds to values not found
  2. See Table 3 in the supplementary material for more information on Aquatic Toxicity classification (GESAMP, 2014)

Acute Mammals/Human health effects

0

Oral Toxicity (GESAMP, 2016)

11

0

Dermal toxicity (GESAMP, 2016)

11

0

Inhalation toxicity (GESAMP, 2016)

11

2

Skin irritation & corrosion (GESAMP, 2016)

11

2

Eye irritation & corrosion (GESAMP, 2016)

11

0

Toxicity

12

0

Severity

12
  1. See Table 4 in the supplementary material for more information on Human health (Toxic effects to mammals) classification (GESAMP, 2014)
  2. For more information on Toxicity and Severity scores consult Harold et al. (2014)

Chronic Human/Mammals health effects

-

Carcinogenicity (IARC)

3, 13

No

Mutagenicity (GESAMP, 2016)

11

No

Reprotoxicity (GESAMP, 2016)

11

No

Sensitizing to skin (GESAMP, 2016)

11

Yes

Aspiration hazard (GESAMP, 2016)

11

No

Target Organ Toxicity (GESAMP, 2016)

11

No

Sensitizing to respiratory system (GESAMP, 2016)

11

Yes

Neurotoxicity (GESAMP, 2016)

11

No

Immunotoxicity (GESAMP, 2016)

11
  1. “-“ corresponds to values not found
  2. See Table 4 in the supplementary material for more information on Human health (Toxic effects to mammals) classification (GESAMP, 2014)
  3. See Table 5 in the supplementary material for more information on IARC classification

Toxicity tests results
PNECseawater: 0.18 µg/L
PNECwater, intermittent: 3.64 µg/L

Algae

EC50

Parameter

1

8.10

Concentration
(mg/L)

Green algae - Chlamydomonas angulosa

Species

Physiology; photosynthesis

Endpoint

Freshwater; Static; 19 °C; 3h-exposure; 3-4d age (Exponential growth phase (log))

Observations

1

EC50

Parameter

1

12.84

Concentration
(mg/L)

Green algae - Chlorella vulgaris

Species

Physiology; photosynthesis

Endpoint

Freshwater; Static; 19 °C; 3h-exposure; 3-4d age (Exponential growth phase (log))

Observations

2

EC50

Parameter

2

1.449

Concentration
(mg/L)

Green algae

Species

-

Endpoint

Freshwater; 96h-exposure

Observations

3

MATC

Parameter

2

0.561

Concentration
(mg/L)

Green algae

Species

-

Endpoint

Freshwater

Observations

4
  1. Hutchinson TC et al; Environ Sci Res 16: 577-586 (1980) as cited in the ECOTOX database. Available at: https://cfpub.epa.gov/ecotox/quick_query.htm (accessed February 6, 2017)
  2. Values predicted with ECOSAR V1.11 (EPA) (accessed February 6, 2017)

Invertebrates

EC50

Parameter

1

3.88

Concentration
(mg/L)

Water flea - Daphnia magna

Species

Intoxication; immobilization

Endpoint

Freshwater; Static; 23 °C; 48h-exposure; 4-6d age

Observations

5

LC50

Parameter

2

0.942

Concentration
(mg/L)

Daphnids

Species

Mortality

Endpoint

Freshwater; 48h-exposure

Observations

6

LC50

Parameter

3

3.53

Concentration
(mg/L)

Brine shrimp - Artemia salina

Species

Mortality

Endpoint

Saltwater; Static; 20 °C; 24h-exposure; Nauplii

Observations

7

LC50

Parameter

2

0.364

Concentration
(mg/L)

Mysid

Species

Mortality

Endpoint

Saltwater; 96h-exposure

Observations

8 Lowest

MATC

Parameter

2

0.150

Concentration
(mg/L)

Daphnids

Species

-

Endpoint

Freshwater

Observations

9

MATC

Parameter

2

0.018

Concentration
(mg/L)

Mysid

Species

-

Endpoint

Saltwater

Observations

10 Lowest
  1. Bobra AM et al; Chemosphere 12 (9-10): 1121-1129 (1983) as cited in the ECOTOX database. Available at: https://cfpub.epa.gov/ecotox/quick_query.htm (accessed February 6, 2017)
  2. Values predicted with ECOSAR V1.11 (EPA) (accessed February 6, 2017)
  3. Abernethy S et al; Aquat Toxicol 8 (3): 163-174 (1986) as cited in the ECOTOX database. Available at: https://cfpub.epa.gov/ecotox/quick_query.htm (accessed February 6, 2017)

Fish

LC50

Parameter

1

4

Concentration
(mg/L)

Goldfish - Carassius auratus

Species

Mortality

Endpoint

Freshwater; 24h-exposure

Observations

11

LC50

Parameter

2

113

Concentration
(mg/L)

Mozambique tilapia - Oreochromis mossambicus

Species

Mortality

Endpoint

Freshwater; Static; 27.8 °C; 96h-exposure

Observations

12

LC50

Parameter

3

2.5

Concentration
(mg/L)

Fathead minnow - Pimephales promelas

Species

Mortality

Endpoint

Freshwater; Flow through; 25.6 °C; 96h-exposure; 31d age

Observations

13

LC50

Parameter

4

1.392

Concentration
(mg/L)

Fish

Species

Mortality

Endpoint

Freshwater; 96h-exposure

Observations

14

LC50

Parameter

4

1.772

Concentration
(mg/L)

Fish

Species

Mortality

Endpoint

Saltwater; 96h-exposure

Observations

15

MATC

Parameter

4

0.167

Concentration
(mg/L)

Fish

Species

-

Endpoint

Freshwater

Observations

16

MATC

Parameter

4

0.614

Concentration
(mg/L)

Fish

Species

-

Endpoint

Saltwater

Observations

17
  1. Verschueren K; Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons, New York, NY. (2001)
  2. Ghatak DB et al; Environ Ecol 6 (4): 943-947 (1988) as cited in the ECOTOX database. Available at: https://cfpub.epa.gov/ecotox/quick_query.htm (accessed February 6, 2017)
  3. Geiger DL et al; Acute Toxicities of Organic Chemicals to Fathead Minnows (Pimephales promelas). Volume V. Superior, WI: Center for Lake Superior Environmental Studies, University of Wisconsin, 332 p. (1990) as cited in the ECOTOX database. Available at: https://cfpub.epa.gov/ecotox/quick_query.htm (accessed February 6, 2017)
  4. Values predicted with ECOSAR V1.11 (EPA) (accessed February 6, 2017)

Mammals

LC50

Parameter

1

48000

Concentration
(ppm)

Mouse

Species

Mortality

Endpoint

Acute; 4h-inhalation

Observations

18

LC50

Parameter

2

48000

Concentration
(ppm)

Rat

Species

Mortality

Endpoint

Acute; < 4h-inhalation

Observations

19

LD50

Parameter

3

45

Concentration
(ml/kg)

Rat

Species

Mortality

Endpoint

Acute; oral

Observations

20

LD50

Parameter

4

5000

Concentration
(mg/kg)

Mouse

Species

Mortality

Endpoint

Acute; oral

Observations

21

LD50

Parameter

4

3000

Concentration
(mg/kg)

Rabbit

Species

Mortality

Endpoint

Acute; dermal

Observations

22
  1. O'Neil MJ; The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Merck and Co., Inc., Whitehouse Station, NJ. (2006)
  2. Snyder R; Ethel Browning's Toxicity and Metabolism of Industrial Solvents. 2nd ed. Volume 1: Hydrocarbons. Elsevier, Amsterdam - New York - Oxford (1987)
  3. Gosselin RE et al; Clinical Toxicology of Commercial Products. 5th ed. Williams and Wilkins, Baltimore (1984)
  4. European Chemicals Bureau; IUCLID Dataset for Hexane (110-54-3), p.10 (2000 CD-ROM edition) as cited in the TOXNET database. Available at: https://toxnet.nlm.nih.gov/ (accessed February 6, 2017)
References

Boethling RS, Howard PH, Meylan W, Stiteler W, Beauman J, Tirado N. 1994. Group contribution method for predicting probability and rate of aerobic biodegradation. Environ. Sci. Technol. 28: 459-465.

Bonn Agreement, 1994. European Classification System, Bonn Agreement: Counter-Pollution Manual. Bonn Agreement, London (Chapter 25).

GESAMP (IMO/FAO/UNESCO-IOC/WMO/WHO/IAEA/UN/UNEP Joint Group of Experts on the Scientific Aspects of Marine Environmental Protection), 2014. Revised GESAMP Hazard Evaluation Procedure for Chemical Substances Carried by Ships, 2nd edition. Rep. Stud. GESAMP No. 64, 126 pp.

GESAMP Composite List, 2016. ANNEX 5 – UPDATED GESAMP COMPOSITE LIST. Available at: https://edocs.imo.org/Final Documents/English/PPR 1-CIRC.3 (E).docx (Accessed: December 12, 2016).

Harold PD, Souza AS, Louchart P, Russell D, Brunt H, 2014. Development of a risk based prioritisation methodology to inform public health emergency planning and preparedness in case of accidental spill at sea of hazardous and noxious substances (HNS). Environ. Int. 72: 157-163.