기본 정보
- 표준 SMILES
CCCCCCCCCCc1ccccc1- InChIKey
UZILCZKGXMQEQR-UHFFFAOYSA-N- 분자식
- C16H26
- 평균 분자량
- 218.38 g/mol
- 단동위원소 질량
- 218.20345083
개요
N-decylbenzene is a white liquid. Floats on water. (USCG, 1999)
이름 및 식별자
- 우선 이름
- Decylbenzene
- IUPAC
- decylbenzene
- 영어명
- n-Decylbenzene
- 분자식
- C16H26
- 분자량
- 218.38
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
104-72-3- PubChem CID
- 7716
- DTXSID
DTXSID5051529- ChEBI
CHEBI:183288- UNII
- KIR29W0BP0
- EC Number
- 203-230-1
- Nikkaji
- J121.267B
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 133
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Aromatic Hydrocarbons
Alkylbenzene
LogP
log Kow= 7.37
7.4
Density
0.855 at 68 °F (USCG, 1999) - Less dense than water; will float
0.8555 @ 20 °C
Solubility
INSOLUBLE IN WATER
Very soluble in acetone, benzene, ethyl ether, and ethanol
Flash Point
225 °F (USCG, 1999)
225 °F (107 °C)
Boiling Point
572 °F at 760 mmHg (USCG, 1999)
298 °C
Vapor Pressure
0.00128 [mmHg]
1.28X10-3 mm Hg @ 25 °C
물리화학적 성질
- 녹는점
- -14.4 °C · -14.4 °C
- 끓는 점
- 298 °C · 298 °C
- 밀도
- 0.8555 g/cm3 · 0.8555 g/cm3
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Health Hazards
Inhalation of vapor causes slight irritation of nose and throat. Aspiration of liquid into lungs causes coughing, distress, and pulmonary edema. Ingestion causes irritation of stomach. Contact with vapor or liquid causes irritation of eyes and mild irritation of skin. (USCG, 1999)
Reactivity Profile
Vigorous reactions, sometimes amounting to explosions, can result from the contact between aromatic hydrocarbons, such as N-DECYLBENZENE, and strong oxidizing agents. They can react exothermically with bases and with diazo compounds. Substitution at the benzene nucleus occurs by halogenation (acid catalyst), nitration, sulfonation, and the Friedel-Crafts reaction. May attack some forms of plastics (USCG, 1999).
NFPA Hazard Classification
2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.
1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.
0 - Materials that in themselves are normally stable, even under fire conditions.
안전 및 보호
Fire Fighting Procedures
DRY CHEMICAL, CARBON DIOXIDE.
WATER OR FOAM MAY CAUSE FROTHING.
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 2.4X10+5(SRC), determined from a regression derived equation(2), indicates that decylbenzene is expected to be immobile in soil(SRC). Microbial metabolism is expected to be the primary degradation process for linear alkyl benzenes(LAB) in nature(3). LAB undergoes rapid primary biodegradation in natural waters and the same is expected to occur in soil environments(3). Volatilization of decylbenzene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.0761 atm-cu m/mole(SRC), using a fragment constant estimation method(4). However, adsorption to soil is expected to attenuate volatilization(SRC). Decylbenzene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.28X10-3 mm Hg(5).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 2.4X10+5(SRC), determined from a regression derived equation(2), indicates that decylbenzene is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(2) based upon an estimated Henry's Law constant of 0.0761 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). Volatilization half-lives for a model river and model lake are 4.33 hrs and 140 hrs, respectively(SRC), using an estimation method(3). However, the volatilization half-life does not take into account the effects of adsorption. An estimated Koc of 2.4X10+5 suggests that volatilization could be attenuated by adsorption to suspended solids and sediments in water(SRC). This is apparent from the results of two EXAMS model runs, one in which the effect of adsorption was considered, yielding an estimated half-life of 57 months in a model pond 2 m deep, and one in which the effect of adsorption was ignored, yielding an estimated half-life of 65 hrs in a model pond 2 m deep(4). River die-away tests have shown linear alkyl benzenes are readily biodegradable with half-lives of 7.3 and 11.4 days for C-10 isomers(5). A BCF of 35(6) for dodecylbenzene measured in fish suggests that bioconcentration of decylbenzene in aquatic organisms is moderate(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), decylbenzene, which has a vapor pressure of 1.28X10-3 mm Hg at 25 °C(2) is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor-phase decylbenzene 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 22.4 hrs(SRC), calculated from its estimated rate constant of 1.72X10-11 cu cm/molecule-sec at 25 °C(SRC)determined using a structure estimation method(3).
Soil Adsorption/Mobility
The Koc of decylbenzene is estimated as 2.4X10+5(SRC), using a log Kow of 7.37(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that decylbenzene is expected to be immobile in soil.
Artificial Pollution Sources
Decylbenzene's production and use as in linear alkyl sulfonate(LAS) detergents(1) may result in its release to the environment through various waste streams. The vast majority of manufactured linear alkylbenzenes (LAB) are converted to LAS detergents which may contain 1 to 3% residual unsulfonated LAB(1).
Environmental Bioconcentration
An estimated BCF of 636 was calculated for decylbenzene(SRC), using a log Kow of 7.37(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is high. An experimental BCF of 35(4) for dodecylbenzene measured in bluegill sunfish suggests that bioconcentration of decylbenzene in aquatic organisms is moderate(3). This lower value is suspected to be due mainly to metabolism(4).
Volatilization from Water/Soil
The Henry's Law constant for decylbenzene is estimated as 0.076 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 1.28X10-3 mm Hg(1), and water solubility, 2.40X10-3 mg/l(2). This Henry's Law constant indicates that decylbenzene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as approximately 4.33 hrs(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as approximately 140 hrs(SRC). However, the volatilization half-life does not take into account the effects of adsorption. An estimated Koc of 2.43X10+5(SRC), from a log Kow of 7.37(4) and a regression-derived equation(3), suggests that volatilization could be attenuated by adsorption to suspended solids and sediments in water(SRC). This is apparent from the results of two EXAMS model runs, one in which the effect of adsorption was considered, yielding an estimated half-life of 57 months in a model pond 2 m deep, and one in which the effect of adsorption was ignored, yielding an estimated half-life of 65 hrs in a model pond 2 m deep(5). Decylbenzene's estimated Henry's Law constant(1,2) indicates that volatilization from moist soil surfaces may occur, but adsorption may attenuate this process(SRC). Decylbenzene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.28X10-3 mm Hg(1).
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of decylbenzene with photochemically-produced hydroxyl radicals has been estimated as 1.72X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 22.4 hrs at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Decylbenzene is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2) nor photolyze due to the lack of absorption in the environmental UV spectrum.
Probable Routes of Human Exposure
Occupational exposure to decylbenzene may occur through inhalation of this compound at workplaces where decylbenzene is produced or used(SRC). The general population may be exposed to decylbenzene via ingestion of food(1) and drinking water(2-5) and by use of LAS detergent products containing decylbenzene(6).
Environmental Water Concentrations
GROUNDWATER: Decylbenzene was detected in groundwater samples, potentially polluted from industrial processes, collected in the United Kingdom on February 12, 1979, concentrations not specified(1).
DRINKING WATER: Decylbenzene was detected in finished water from an advanced water treatment plant in Lake Tahoe from Jun 1977-Nov 1980, concentration not specified(1).
SURFACE WATER: Decylbenzene was detected in water samples taken from the Besos River near Barcelona, Spain in Aug 1985, concentrations not specified(1). Decylbenzene was detected in water samples from Stockacher Aach River in Germany, concentrations not specified(2).
Environmental Fate/Exposure Summary
Decylbenzene's production for use in linear aklylsulfonates may result in its release to the environment through various waste streams. If released to air, a vapor pressure of 1.28X10-3 mm Hg at 25 °C indicates decylbenzene will exist solely in the vapor-phase in the ambient atmosphere. Vapor-phase decylbenzene will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 22.4 hrs. If released to soil, decylbenzene is expected to be immobile based upon an estimated Koc of 2.4X10+5. Volatilization from moist soil surfaces is expected to be an important fate process based upon an estimated Henry's Law constant of 0.0761 atm-cu m/mole. However, adsorption to soil is expected to attenuate volatilization. Decylbenzene is not expected to volatilize from dry soil surfaces based upon its vapor pressure. If released into water, decylbenzene is expected to adsorb to suspended solids and sediment based upon the estimated Koc. River die-away tests have shown linear alkyl benzenes are readily biodegradable with half-lives of 7.3 and 11.4 days for C-10 isomers. Volatilization from water surfaces is expected to be an important fate process based upon this compound's estimated Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 4.33 and 140 hrs, respectively. However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. A BCF of 35 for dodecylbenzene measured in fish suggests that bioconcentration of decylbenzene in aquatic organisms is moderate. Hydrolysis is not expected to occur due to the lack of hydrolyzable functional groups. Occupational exposure to decylbenzene may occur through inhalation and dermal contact with this compound at workplaces where decylbenzene is produced or used. The general population may be exposed to decylbenzene via ingestion of drinking water and use of LAS detergent products containing decylbenzene. (SRC)
화학 및 산업
용도 및 제조
Uses
Used to make linear alkyl sulfonates; [HSDB]
For production of linear alkyl sulfonates
Methods of Manufacturing
REACTION OF BENZENE WITH MONOCHLOROPARAFFIN MIXTURES (ALUMINUM CHLORIDE CATALYST COMPLEX) OR INTERNAL OLEFIN MIXTURES (HYDROGEN FLUORIDE CATALYST) FORMS A MIXTURE OF LINEAR ALKYLBENZENES WITH CHAIN LENGTHS OF C10 TO C14 (C12 OR C13 AVERAGE)
General Manufacturing Information
Benzene, decyl-: ACTIVE
INCOMPATIBILITIES: MAY ATTACK SOME FORMS OF PLASTICS.
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