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Propylene Glycol Diacetate

HCID 178942516
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Grundinformationen

CAS
134236-23-0
Standard-SMILES
CC(=O)OCC(C)OC(C)=O
InChIKey
MLHOXUWWKVQEJB-UHFFFAOYSA-N
Summenformel
C7H12O4
Durchschnittliche Molmasse
160,17 g/mol

Überblick

Propyleneglycol diacetate is a dicarboxylic acid.

Namen und Bezeichner

Bevorzugter Name
Propylene Glycol Diacetate
IUPAC
2-acetyloxypropyl acetate
Englischer Name
1,2-Propanediol diacetate
Summenformel
C7H12O4
Molmasse
160.16778

Namen und Synonyme

Propylene glycol diacetate623-84-7Propyleneglycol diacetate1,2-PROPYLENE DIACETATE1,2-Propanediol, diacetate1-(acetyloxy)propan-2-yl acetate1,2-Propanediol, 1,2-diacetateNSC 75843DTXSID9044827HSDB 5507EINECS 210-817-6Propane-1,2-diol diacetate
Weitere Namen anzeigen
UNII-5Z492UNF9ONSC-75843BRN 1768914FEMA NO. 4464Propylene glycol diacetate [NF]AI3-14910DTXCID7024827EC 210-817-6

Datenbank-Bezeichner

CAS
134236-23-0
ChEMBL
CHEMBL2105367
ChEBI
CHEBI:173692
UNII
5Z492UNF9O
EC Number
210-817-6
Nikkaji
J50.791A

Eigenschaften

Berechnete Struktureigenschaften

XLogP
0,7
Polarare Oberfläche (TPSA)
52,6 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
5
Schwere Atome
11
Formalladung
0
Komplexität
153

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Propylene Glycols
LogP0.8
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 3 Einträge

1.059 AT 20 °C/4 °C

Relative density (water = 1): 1.06

1.055-1.060 (20 °C)

Viscosity2.86 mm²/s at 20 °C
Solubility · 5 Einträge

VERY SOL IN WATER; SOL IN ETHYL ALCOHOL, ETHYL ETHER

1.00E+05 mg/L @ 25 °C (exp)

Solubility in water, g/100ml: 10 (good)

Very slightly soluble in water

Soluble (in ethanol)

Flash Point86 °C
Boiling Point · 4 Einträge

190 °C AT 762 MM HG

190.00 to 191.00 °C. @ 760.00 mm Hg

190 °C

189-191 °C

DecompositionWhen heated to decomposition it emits acrid smoke and irritating fumes.

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 99.8% (2573 of 2579) of all reports.

Not Classified

Aggregated GHS information provided per 2579 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 1,2-Propanediol, diacetate

1,2-Propanediol, 1,2-diacetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Propanediol, 1,2-diacetate 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)

Status: Active Update: 29-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14142

1,2-Propanediol, diacetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire HazardsCombustible. Above 86 °C explosive vapour/air mixtures may be formed.
Hazards Summary · 2 Einträge

Emergency treatment: irritants; [HSDB] Mild irritant when tested on human skin; Causes general anesthesia in lethal-dose feeding studies of guinea pigs; [RTECS] Forms explosive mixtures with air; May cause chemical pneumonitis if aspirated; [ICSC] An irritant; [MSDSonline] See Propylene glycol.

No data.

EPA Safer ChemicalChemical: 1,2-Propanediol, diacetate
Chemical Dangers

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Uses · 3 Einträge

Used as a research chemical; [HSDB] Used as a solvent for coatings, silkscreen printing inks, and resins; Also used as an emulsifier food additive, a plasticizer for cellulosics, and a coalescing agent for paints; [CHEMINFO]

Painting (Solvents) [Category: Paint]

RESEARCH CHEMICAL

U.S. Production · 3 Einträge

2023: <75,000 lb

(1979) NO EVIDENCE OF COMMERCIAL PRODN IN U.S.

(1981) NO EVIDENCE OF COMMERCIAL PRODN IN U.S.

Industry UsesDiluent
Methods of ManufacturingREACTION OF PROPYLENE GLYCOL WITH GLACIAL ACETIC ACID (MONO & DIESTERS ARE SEPARATED BY DISTILLATION)
Household ProductsInformation on 1 consumer products that contain Propylene glycol diacetate in the following categories is provided:
Use Classification · 4 Einträge

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 Einträge

Textiles, apparel, and leather manufacturing

1,2-Propanediol, 1,2-diacetate: ACTIVE

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Melting Point-31 °C
Vapor DensityRelative vapor density (air = 1): 1.0
Vapor Pressure · 2 Einträge

0.57 [mmHg]

Vapor pressure, Pa at 20 °C: 30

The substance can presumably form explosive peroxides. Reacts violently with oxidants.
Physical DangersThe gas mixes well with air, explosive mixtures are easily formed.
Hazard Classes and CategoriesNot Classified
Explosive Limits and PotentialExplosive limits , vol% in air: 2.8 - 12.7

Sicherheit und Schutzausrüstung

Fire FightingUse foam, dry powder, carbon dioxide.
First Aid Measures · 4 Einträge

Fresh air, rest.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

Rinse with plenty of water (remove contact lenses if easily possible).

Rinse mouth. Do NOT induce vomiting.

Safe StorageSeparated from strong oxidants. Ventilation along the floor.
Disposal Methods · 1 Eintrag

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.

Spillage Disposal · 1 Eintrag

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Remove all ignition sources. Ventilation. Collect leaking liquid in covered containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. Above 86 °C use a closed system and ventilation.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureIf this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.

Toxikologische Informationen

Environmental Fate · 3 Einträge

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that 1,2-propylene glycol diacetate is expected to have very high mobility in soil(SRC). Volatilization of 1,2-propylene glycol diacetate from moist soil surfaces may be important(SRC) given an estimated Henry's Law constant of 1.4X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1,2-Propylene glycol diacetate is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 0.58 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data for 1,2-propylene glycol diacetate are not available(SRC). However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula(5). Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to readily biodegrade(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that 1,2-propylene glycol diacetate is not expected to adsorb to suspended solids and sediment in water(SRC). 1,2-Propylene glycol diacetate may volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 1.4X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated volatilization half-lives for a model river and model lake are 336 days and 2446 days, respectively(3,SRC). A base-catalyzed second-order hydrolysis rate constant of 3.5X10-1 L/mol-sec(SRC) was estimated using a structure estimation method(7); this corresponds to half-lives of 227 days and 23 days at pH values of 7 and 8, respectively(7,SRC). According to a classification scheme(5), an estimated BCF of 3.2(3,SRC), from an estimated log Kow of 0.82(6,SRC), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data for 1,2-propylene glycol diacetate are not available(SRC). However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula(8). Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to readily biodegrade(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,2-propylene glycol diacetate, which has an estimated vapor pressure of 0.58 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,2-propylene glycol diacetate 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 2.7 days(3,SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by ingestion.
Signs and SymptomsSee Effects of short-term exposure
Soil Adsorption/Mobility · 1 Eintrag

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,2-propylene glycol diacetate can be estimated to be about 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-propylene glycol diacetate is expected to have very high mobility in soil(SRC).

Atmospheric ConcentrationsINDOOR: Air samples taken from randomly selected new and recently renovated buildings in the non-industrial environment of Switzerland were found to contain an average 1,2-propylene glycol diacetate concn of 2691 ug/cu-m(1).
Artificial Pollution Sources1,2-Propylene glycol diacetate's use as a research chemical may result in its release to the environment through various waste streams. (SRC)
Environmental Biodegradation · 1 Eintrag

Biodegradation data for 1,2-propylene glycol diacetate are not available(SRC). However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula(1). Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to biodegrade readily(SRC).

Environmental Bioconcentration · 1 Eintrag

An estimated BCF of 3.2 was calculated for 1,2-propylene glycol diacetate(SRC), using an estimated log Kow of 0.82(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 Eintrag

The Henry's Law constant for 1,2-propylene glycol diacetate is estimated as 1.4X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,2-propylene glycol diacetate may volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 336 days(2,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 2446 days(2,SRC). 1,2-Propylene glycol diacetate's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces may occur(SRC). 1,2-Propylene glycol diacetate is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 0.58 mm Hg(SRC), determined from a fragment constant method(3).

Environmental Abiotic Degradation · 1 Eintrag

The rate constant for the vapor-phase reaction of 1,2-propylene glycol diacetate with photochemically-produced hydroxyl radicals has been estimated as 5.9X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 2.7 days at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1,SRC). A base-catalyzed second-order hydrolysis rate constant of 3.5X10-1 L/mol-sec(SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 227 days and 23 days at pH values of 7 and 8, respectively(2,SRC).

Environmental Fate/Exposure Summary · 1 Eintrag

1,2-Propylene glycol diacetate's use as a research chemical may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 0.58 mm Hg at 25 °C indicates 1,2-propylene glycol diacetate will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,2-propylene glycol diacetate 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 2.7 days. If released to soil, 1,2-propylene glycol diacetate is expected to have very high mobility based upon an estimated Koc of 10. Volatilization from moist soil surfaces may be an important fate process based upon an estimated Henry's Law constant of 1.4X10-7 atm-cu m/mole. Volatilization from dry soil surfaces should not be important given the vapor pressure of this compound. If released into water, 1,2-propylene glycol diacetate is not expected to adsorb to suspended solids and sediment in water based on the estimated Koc. Volatilization from water surfaces may be an important fate process based on its estimated Henry's Law constant. Estimated half-lives from a model river and model lake are 336 days and 2446 days, respectively. Biodegradation data for 1,2-propylene glycol diacetate is not available. However, ethylene glycol diacetate has been determined to biodegrade readily as measured in the Hach respirometric and OECD screening (die-away) tests using sewage inocula. Because 1,2-propylene glycol diacetate is similar in structure to ethylene glycol diacetate, it has the potential to readily biodegrade. An estimated BCF of 3.2 suggests the potential for bioconcentration in aquatic organisms is low. A base-catalyzed second-order hydrolysis rate constant of 3.5X10-1 L/mol-sec was estimated using a structure estimation method; this corresponds to half-lives of 227 days and 23 days at pH values of 7 and 8, respectively. (SRC)