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HCID 33934Erstellt: 26. Oktober 2026

Diisooctyl phthalate

Di-6-methyl-1-heptyl phthalate · 1,2-Benzenedicarboxylic acid, 1,2-bis(6-methylheptyl) ester

https://huagongshe.com/de/chemical/33934

Molekülstruktur von Diisooctyl phthalate

Identifikatoren & physikalische Daten

CAS No.131-20-4
SummenformelC24H38O4
Durchschnittliche Molmasse390,6 g/mol
Monoisotopische Masse390,27700969 g/mol
SMILESCC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
InChIKeyIJFPVINAQGWBRJ-UHFFFAOYSA-N
PubChem CID33934
ChEMBLCHEMBL3186540
ChEBICHEBI:34710
EC No.248-523-5
DTXSIDDTXSID50873226

Chemische & physikalische Eigenschaften

XLogP8,5
Polarare Oberfläche (TPSA)52,6
H-Brücken-Donoren0
H-Brücken-Akzeptoren4
Frei drehbare Bindungen16
Schwere Atome28
Formalladung0
Komplexität390
LogP (Verteilungskoeffizient)3-4 (estimated)
GeruchMild odor
Dichte0.980-0.983 at 20 °C/20 °CBulk density: Wt/gal = 8.20 lb at 20 °CRelative density (water = 1): 0.990.983±0.06 g/cm3(Predicted)
Viscosity83 cP at 20 °C
Color/FormNearly colorless, viscous liquid
Löslichkeit... compatible with vinyl chloride resins and some cellulosic resinsIn water, 9.0X10-2 mg/L at 25 °CSolubility in water: noneDMSO (Slightly), Methanol (Slightly, Heated)
Flammpunkt450 °F (USCG, 1999)232 °C /(method not specified)/450 °F (232 °C) (Closed cup)227 °C c.c.
Siedepunkt1288 °F at 760 mmHg (USCG, 1999)370 °C384.9±10.0 °C(Predicted)
DecompositionWhen heated to decomp it emits acrid smoke and irritating fumes.
Schmelzpunkt-4 °C /From Table/-45 °C
Dampfdichte13.5 (Air = 1)Relative vapor density (air = 1): 13.5
Dampfdruck0.0000055 [mmHg]5.5X10-6 mm Hg at 25 °CVapor pressure at 20 °C: negligible
LagerbedingungenSealed in dry,Room Temperature
Aggregatzustandliquid
FarbeColourless

Sicherheit & Vorschriften

GHS-EinstufungDangerH360FD: May damage fertilityMay damage the unborn child [Danger Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.
Regulatorische InformationenChemical: 1,2-Benzenedicarboxylic acid, diisooctyl esterHazard Traits - Reproductive ToxicityAuthoritative List - EC Annex VI CMRs - Cat. 1BReport - if used as a fragrance or flavor ingredientRegulation (EC) No 178/2002 (amended)1,2-Benzenedicarboxylic acid, 1,2-diisooctyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Benzenedicarboxylic acid, 1,2-diisooctyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Diisooctyl phthalate: Does not have an individual approval but may be used under an appropriate group standard
Weitere SicherheitsinformationenIMAP assessments - Phthalate esters: Environment tier II assessment
BrandgefahrenSpecial Hazards of Combustion Products: None (USCG, 1999)Combustible.
GesundheitsgefahrenProduces no ill effects at normal temperatures but may give off irritating vapor at high temperature. (USCG, 1999)
GefahrenübersichtThere is confusion in the naming of the dioctyl phthalate esters: Di-n-octyl phthalate, Di-sec-octyl phthalate, and Diisooctyl phthalate. [CHEMINFO] Female mice fed >190 mg/kg/bw have weight loss and show increased resorptions, fetal malformations, and late fetal deathsMice fed 426 mg/kg/day show increased liver weight as well as reproductive effectsOral LD50 (mouse) >26,000 mg/kgDioctyl phthalate may cause CNS depression and mild liver toxicity after ingestion of large amounts[HSDB] No listed effects of short-term or long-term exposure[ICSC] May cause irritation and liver damage[MSDSonline] See PHTHALATE ESTERS.
FDA-AnforderungenDiisooctyl phthalate is an indirect food additive for use only as a component of adhesives.Diisooctyl phthalate is classified as a plasticizer when migrating from food-packaging material (for foods of high water content only).
Reaktive GruppeEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Special ReportsUSEPAAmbient Water Quality Criteria Doc: Phthalate Esters (1980) EPA 440/5-80-067Nat'l Research Council CanadaPhthalate Esters in the Aquatic Environment (1980) NRCC No. 17583Health and Environmental Effects Profile for Phthalate Esters(1980) ECAO-CIN-146USEPA/ECAOAtlas Document for: Phthalate Esters (1980)For more Special Reports (Complete) data for DIISOOCTYL PHTHALATE (6 total), please visit the HSDB record page.
TSCA-AnforderungenPursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 1,2-Benzenedicarboxylic acid, diisooctyl ester is included on this list. Efffective date 10/04/82Sunset date 10/04/92.
Reactivity ProfileDI-ISOOCTYL PHTHALATE reacts exothermically with acids to generate isooctyl alcohol and phthalic acid. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by interaction with caustic solutions. Flammable hydrogen is generated by mixing with alkali metals and hydrides. Can generate electrostatic charges. [Handling Chemicals Safely, 1980. p. 250].
LuftstandardsThis action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Diisooctyl phthalate is produced, as an intermediate or final product, by process units covered under this subpart.
Chemical DangersReacts with strong oxidants. Decomposes on burning. This produces irritating fumes.
BrandbekämpfungFire Extinguishing Agents Not to Be Used: Water or foam may cause frothingFire Extinguishing Agents: Dry chemical, carbon dioxide. (USCG, 1999)Use water spray, foam, powder, carbon dioxide.
Erste-Hilfe-MaßnahmenFresh air, rest.Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth.
Erste HilfeLeave contaminated areawash skin with soap and waterflush eyes with water. (USCG, 1999)
Sichere LagerungSeparated from strong oxidants.
BrandbekämpfungsverfahrenWater or foam may cause frothing.
EntsorgungsverfahrenSRP: 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 qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations.
Verschüttetes entsorgenCollect leaking liquid in sealable metal containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Preventive MeasuresSRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames.
Inhalation RiskA harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves.
Gesundheitliche AuswirkungenPhthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’. (A2883)
ÖkotoxizitätswerteEC50Species: Pseudokirchneriella subcapitata (Green algae)Conditions: freshwater, static, 22-24 °C, pH 7.6-7.9, hardness 25-50 mg/L CaCO3, alkalinity 25-50 mg/L CaCO3Concentration: >130 ug/L for 96 hrEffect: decreased population abundance /> or =95% purity/Species: Americamysis bahia (Opossum shrimp, age < or =24 hr)Conditions: freshwater, static, 20 °C, pH 7.6-7.9, hardness 25-50 mg/L CaCO3, alkalinity 25-50 mg/L CaCO3Concentration: >550 ug/L for 96 hrEffect: mortality /> or =95% purity/Species: Daphnia magna (Water flea, age < or =24 hr)Concentration: >160 ug/L for 48 hrEffect: intoxication, immobilization /> or =95% purity/LC50Species: Cyprinodon variegatus (Sheepshead minnow, juvenile, length 6-17 mm)Conditions: freshwater, static, 22 °C, pH 7.6-7.9, hardness 25-50 mg/L CaCO3, alkalinity 25-50 mg/L CaCO3Concentration: >480 ug/L for 96 hr /> or =95% purity/For more Ecotoxicity Values (Complete) data for DIISOOCTYL PHTHALATE (12 total), please visit the HSDB record page.
UmweltverhaltenTERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1.6X10+4(SRC), determined from a water solubility of 0.09 mg/L(2) and a regression-derived equation(3), indicates that diisooctyl phthalate is expected to be immobile in soil(SRC). Volatilization of diisooctyl phthalate from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 3.1X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 5.5X10-6 mm Hg(2), and water solubility(2). However, adsorption to soil is expected to attenuate volatilization(SRC). Diisooctyl phthalate is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(2). Diisooctyl phthalate is expected to biodegrade in soils based upon screening studies conducted with microbial cultures isolated from sewage and sludge with degradation ranges from 75 to 99%(4-6).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1.6X10+4(SRC), determined from a water solubility of 0.09 mg/L(2) and a regression-derived equation(3), indicates that diisooctyl phthalate is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 3.1X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 5.5X10-6 mm Hg(2), 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 2.5 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 4.3 years if adsorption is considered(4). According to a classification scheme(5), a measured BCF of 207 in Mosquito fish(6) suggests bioconcentration in aquatic organisms high(SRC). However, bioconcentration studies on compounds which are structurally similar suggest that bioconcentration may be lower than that indicated by the regression-derived equations due to the ability of aquatic organisms to readily metabolize this class of compounds(6). Hydrolysis is not expected to be an important process(SRC) based on estimated hydrolysis half-lives of 3.4 years and 130 days at pHs 7 and 8, respectively(7). Diisooctyl phthalate incubated for 28 days in fresh water/sediment degraded 2, <1-10, and 4% at 12, 22, and 28 °C, respectively(6).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), diisooctyl phthalate, which has a vapor pressure of 5.5X10-6 mm Hg at 25 °C(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase diisooctyl phthalate 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 19 hours(SRC), calculated from its rate constant of 2.1X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase diisooctyl phthalate may be removed from the air by wet or dry deposition(SRC). Diisooctyl phthalate does contain chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).
Unerwünschte WirkungenOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.Reproductive Toxin - A chemical that is toxic to the reproductive system, including defects in the progeny and injury to male or female reproductive function. Reproductive toxicity includes developmental effects. See Guidelines for Reproductive Toxicity Risk Assessment.
ExpositionspfadeOral (L1903)inhalation (L1903)dermal (L1903)
ToxizitätsübersichtPhthalate esters are endocrine disruptors. They decrease foetal testis testosterone production and reduce the expression of steroidogenic genes by decreasing mRNA expression. Some phthalates have also been shown to reduce the expression of insulin-like peptide 3 (insl3), an important hormone secreted by the Leydig cell necessary for development of the gubernacular ligament. Animal studies have shown that these effects disrupt reproductive development and can cause a number of malformations in affected young. (A2883)
Ökotoxizitätsauszüge/AQUATIC SPECIES/ Chronic toxicity studies were performed with commercial phthalate esters and Daphnia magna (14 phthalates) and rainbow trout (Oncorhynchus mykiss) (6 phthalates). ...For the higher-molecular-weight phthalate esters - dihexyl phthalate (DHP), butyl 2-ethylhexyl phthalate (BOP), di-(n-hexyl, n-octyl, n-decyl) phthalate (610P), di-(2-ethylhexyl) phthalate (DEHP), diisooctyl phthalate (DIOP), diisononyl phthalate (DINP), di-(heptyl, nonyl, undecyl) phthalate (711P), diisodecyl phthalate (DIDP), diundecyl phthalate (DUP), and ditridecyl phthalate (DTDP)-the GM-MATC values ranged from 0.042 to 0.15 mg/L. Survival was equally sensitive and sometimes more sensitive than reproduction. The observed toxicity to daphnids with most of the higher-molecular-weight phthalate esters appeared to be due to surface entrapment or a mode of toxicity that is not due to exposure to dissolved aqueous-phase chemical. ...
Plant ConcentrationsDiisooctyl phthalate was found in aquatic organisms June to Sept 1999 from False Harbor, Vancouver, British Columbiagreen algae (Enteromorpha intestinalis) 3.85 ng/g lipid and brown algae (Nereocysitis luetkeana, Fucus gardneri) 3.19 ng/g lipid(1).
Signs and SymptomsPhthalate esters are endocrine disruptors and can cause a number of developmental malformations termed 'phthalate syndrome'. (A2883)
Effluent ConcentrationsEffluent from a municipal waste incinerator in West Germany contained diisooctyl phthalate at a concn of 11.23 ug/cu m(1) and effluent from a hazardous waste incinerator contained concns of 371.93-454.41 ng/cu m(2). Leachate from a pesticide plant contained diisooctyl phthalate at concns of 0.015-30 mg/l(3). Diisooctyl phthalate was found in waste water effluent from a petrochemical plant at concns of not detected, 70.5, and 26.9 ug/L in July 1996, Jan 1997, and March 1997, respectively and found at not detected and 40.5 ug/L in industrial landfill leachate in Dec 1996 and March 1997(4). Diisooctyl phthalate has been identified, not quantified, in emissions of textile floor coverings(5), stack emissions of coal-burning steam plants(6) and fly ash from a municipal waste incinerator(7). Diisooctyl phthalate was identified, not quantified, in leachate from a municipal landfill in Barcelona, Spain(8).
Soil Adsorption/MobilityThe Koc of diisooctyl phthalate is estimated as 1.6X10+4(SRC), using a water solubility of 0.09 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diisooctyl phthalate is expected to be immobile in soil.
TSCA Test SubmissionsThe ability of diisooctyl phthalate to induce morphological transformation was evaluated in the Balb/3T3 mouse cell line (Cell Transformation Assay). Based on preliminary toxicity determinations (exposure time = 24hrs), diisooctyl phthalate, diluted with acetone, was tested at 0.13, 1.25, 4.25, 12.70 or 42.35ug/ml, resulting in a range of approximately 75% to 20% relative survival. None of the treatments produced significantly greater transformation frequencies (95% confidence level) relative to the negative control (acetone).Diisooctyl phthalate was examined for mutagenic activity in Salmonella typhimurium tester strains TA98, TA100, TA1535 and TA1537 with and without metabolic activation provided by rat liver S9 fraction. The test article was not mutagenic in the plate incorporation assay when administered at concentrations from 10 to 2000 ug/plate in the presence and absence of activation. Toxicity data was not reported.
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