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1,2,5,6,9,10-Hexabromocyclododecane(CAS No. 3194-55-6)

1,2,5,6,9,10-Hexabromocyclododecane C12H18Br6 (cas 3194-55-6) Molecular Structure

3194-55-6 Structure

Identification and Related Records

【Name】
1,2,5,6,9,10-Hexabromocyclododecane
【CAS Registry number】
3194-55-6
【Synonyms】
1,2,5,6,9,10-hexabromocyclodecane
HBCD
Hexabromocyclododecane
1,2,5,6,9,10-hexabromo-cyclododecan
Cyclododecane,1,2,5,6,9,10-hexabromo-
HEXABROMOCYCLODODECANE HT
HBCD HT
1,2,5,6 9,10-HEXABROMOCYCLODODECANE,TECH.
【EINECS(EC#)】
221-695-9
【Molecular Formula】
C12H18Br6 (Products with the same molecular formula)
【Molecular Weight】
641.7
【Inchi】
InChI=1/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2
【Canonical SMILES】
C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br
【MOL File】
3194-55-6.mol

Chemical and Physical Properties

【Appearance】
off-white to beige crystalline powder and chunks
【Density】
2.145 g/cm3
【Melting Point】
173-177℃
【Boiling Point】
505.2 °Cat760mmHg
【Refractive Index】
1.598
【Flash Point】
249.5 °C
【Solubilities】
Insoluble
【Color/Form】
Crystals
Solid
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:641.69532 [g/mol]
Molecular Formula:C12H18Br6
XLogP3-AA:7.1
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:0
Exact Mass:641.644736
MonoIsotopic Mass:635.650876
Topological Polar Surface Area:0
Heavy Atom Count:18
Formal Charge:0
Complexity:175
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:6
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Transport】
3077
【Octanol/Water Partition Coefficient】
log Kow = 7.74 (est)
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

... Produced by the addition reaction of bromine to trans, trans, cis-1,5,9-cyclododecatriene, the cyclic trimer of butadiene. The hexabromocyclododecane that is obtained from this reaction consists of a mixture of stereoisomers of 1,2,5,6,9,10-hexabromocyclododecane ranging from oils to an isomer with a 205-208 deg C melting point. Commercially available hexabromocyclododecane contains a mixture of solid isomers and has a melting point range of 170-180 deg C (185-195 deg C).
U.S. Production

Cyclododecane, 1,2,5,6,9,10-hexabromo- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 >1 million - 10 million 1990 >1 million - 10 million 1994 >10 million - 50 million 1998 >10 million - 50 million 2002 >10 million - 50 million
... manufactured or imported in the US between 10 and 50 million pounds in 2005.
【Usage】
The main use for 1,2,5,6,9,10-hexabromocyclododecane is as an additive-type flame retardant for extruded and expanded polystyrene foam. Other applications include crystal and high-impact polystyrene, san (styrene-acrylonitrile) resins, adhesives, and coatings.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 59,000(SRC), determined from a water solubility of 8.6X10-3 mg/L(2) and a regression-derived equation(3), indicates that 1,2,5,6,9,10-hexabromocyclododecane is expected to be immobile in soil(SRC). Volatilization of 1,2,5,6,9,10-hexabromocyclododecane from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 4.6X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 4.7X10-7 mm Hg(4), and water solubility(2). However, adsorption to soil is expected to attenuate volatilization(SRC). 1,2,5,6,9,10-Hexabromocyclododecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). Biodegradation data were not available(SRC, 2009).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 59,000(SRC), determined from a water solubility of 8.6X10-3 mg/L(2) and a regression-derived equation(3), indicates that 1,2,5,6,9,10-hexabromocyclododecane is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 4.6X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 4.7X10-7 mm Hg(4), and water solubility(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2 and 25 days, respectively(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 14 years if adsorption is considered(5). According to a classification scheme(6), a BCF of 18,100 in fathead minnows(7), suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC). Biodegradation data were not available(SRC, 2009).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,2,5,6,9,10-hexabromocyclododecane, which has a vapor pressure of 4.7X10-7 mm Hg at 21 deg C(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 1,2,5,6,9,10-hexabromocyclododecane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 3 days(SRC), calculated from its rate constant of 5.01X10-12 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Particulate-phase 1,2,5,6,9,10-hexabromocyclododecane may be removed from the air by wet or dry deposition(SRC). 1,2,5,6,9,10-Hexabromocyclododecane does not contain chromophores that absorb at wavelengths >290 nm(4) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

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