y^EPA HHHIS mm wk United States Office of Chemical Safety and Environmental Protection Agency Pollution Prevention Final Risk Evaluation for 1-Bromopropane (w-Propyl Bromide) Systematic Review Supplemental File: Data Quality Evaluation of Physical-Chemical Properties Studies CASRN: 106-94-5 August 2020 ------- Table of Contents Table 1. Physical Form Study Summary for 1-Bromopropane 2 Table 2. Melting Point Study Summary for 1-Bromopropane 3 Table 3. Boiling Point Study Summary for 1-Bromopropane 4 Table 4. Density Study Summary for 1-Bromopropane 5 Table 5. Vapor Pressure Study Summary for 1-Bromopropane 6 Table 6. Vapor Density Study Summary for 1-Bromopropane 7 Table 7. Water Solubility Study Summary for 1-Bromopropane 8 Table 8. Octanol-water Partition Coefficient Study Summary for 1-Bromopropane 9 Table 9. Henry's Law Constant Study Summary for 1-Bromopropane 10 Table 10. Flash Point Study Summary for 1-Bromopropane 11 Table 11. Autoflammability Study Summary for 1-Bromopropane 12 Table 12. Viscosity Study Summary for 1-Bromopropane 13 Table 13. Refractive Index Study Summary for 1-Bromopropane 14 Table 14. Dielectric Constant Study Summary for 1-Bromopropane 15 1 ------- Table 1. Physical Form Study Summary for 1-Bromopropane Study Reference: O'Neil, MJ. (2013). The Merck index: An encyclopedia of chemicals, drugs, and biologicals. In MJ O'Neil (Ed.), (15th ed.). Cambridge, UK: Royal Society of Chemistry. HERO ID: 3378176 Note: O'Neil (2013) reported various physical-chemical properties and only the confidence of the physical form is evaluated. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnlnlixcncss 1 lie information or dala ivlleels the Jala and chemical substance l\ pe iiigh Information was reported lor the subject chemical substance Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The information is consistent with the nature of the substance. ;ilii;ilion/Rc\ iew I he information or dala reported lias re liable iv \ lew 1 IlL! Il The information is from a recognized dala collection where dala are peer- ivuewed b\ experts in the Held and are broadK available to the public for re\ lew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The information or dala reported is from a reliable method. \ol rated This metric is not applicable to this l\ pe of information Overall Quality Level High 2 ------- Table 2. Melting Point Study Summary for 1-Bromopropane Study Reference: O'Neil, MJ. (2013). The Merck index: An encyclopedia of chemicals, drugs, and biologicals. In MJ O'Neil (Ed.), (15th ed.). Cambridge, UK: Royal Society of Chemistry. HERO ID: 3378176 Note: O'Neil (2013) reported various physical-chemical properties and only the confidence of the melting point is evaluated. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscntnlixcncss The information or dala ivlleels llie dala and chemical substance l\ pe iiigh I he dala was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. :ilii:ilion/Rc\ icw The information or dala reported has reliable re\ lew High I he information is from a rccogni/.cd dala collection where dala are peer- rev lewed h\ experts in ihe field and are broadl\ available lo ihe public for re\ lew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The information or dala reported is from a reliable method 1 ,o\\ Dala source does nol pro\ ide information regarding ihe anal\Heal method Overall Quality Level High 3 ------- Table 3. Boiling Point Study Summary for 1-Bromopropane Study Reference: O'Neil, MJ. (2013). The Merck index: An encyclopedia of chemicals, drugs, and biologicals. In MJ O'Neil (Ed.), (15th ed.). Cambridge, UK: Royal Society of Chemistry. HERO ID: 3378176 Note: O'Neil (2013) reported various physical-chemical properties and only the confidence of the boiling point is evaluated. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscntnlixcncss The information or dala ivlleels llie dala and chemical substance l\ pe iiigh The dala was measured lor I he substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. :ilii:ilion/Rc\ icw The information or dala reported has reliable re\ lew High The information is from a rccogni/.cd dala collection where dala are peer- rev lewed h\ experts in the field and are broadl\ available lo the public for re\ lew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method I he information or dala reported is from a reliable melhod 1 ,o\\ Dala source does not pro\ ide information regarding the anal\Heal method Overall Quality Level High 4 ------- Table 4. Density Study Summary for 1-Bromopropane Study Reference: O'Neil, MJ. (2013). The Merck index: An encyclopedia of chemicals, drugs, and biologicals. In MJ O'Neil (Ed.), (15th ed.). Cambridge, UK: Royal Society of Chemistry. HERO ID: 3378176 Note: O'Neil (2013) reported various physical-chemical properties and only the confidence of the density is evaluated. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnl:ili\cncss The information or data ivlleels the dulu and chemical substance l\ pe ihgh The data was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. :ilii:ilion/Rc\ icw I he information or data reported has reliable re\ lew 1 IlL! Il The information is from a rccojjiu/.cd data collection where data are peer- rev lewed h\ experts in the Held and are broadl\ available to the public lor re\ lew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The inloi'malion or data reported is from a reliable method 1 ,o\\ Data source does not pro\ ide information ivuaiding the anal\Heal method Overall Quality Level High 5 ------- Table 5. Vapor Pressure Study Summary for 1-Bromopropane Study Reference: Boubh'k, T; Fried, V; Hala, E. (1984). The vapour pressures of pure substances: Selected values of the temperature dependence of the vapour pressures of some pure substances in the normal and low pressure region (2nd Revised ed.). Amsterdam, The Netherlands: Elsevier Science Publishers. HERO ID: 194873 Note: Boublik et al. (1984) reported the vapor jressure of 1-bromopropane. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Reprcsent;ili\cncss The information or delta iv 11 eels the Jala and chemical substance l> pe 111 y h The dala was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. ;ilii;ilion/Rc\ iew The information or dala reported has reliable re\ iew 1 1IL! Il The information is from a recognized dala collection in which results ha\e been selected b\ experts based on their <.|ualil\ and a\ ailabi 1 its References to the original sources are included Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The information or dala reported is from a reliable method 1 ,o\\ Dala source does not pro\ ide information rcijarduiij the anal> tical method Overall Quality Level High 6 ------- Table 6. Vapor Density Study Summary for 1-Bromopropane Study Reference: Patty, F. A., et al., Eds. (1963). Industrial Hygiene and Toxicology: Vol. II: Toxicology. New York, NY, Interscience Publishers. HERO ID: 2329543 Note: The primary source was unavailable; therefore, the data quality evaluation for the vapor density was performed on the secondary source (HSDB citing Patty et al., 1963). Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnt:ili\cncss I he information or dala re ll eels I lie dala and chemical substance l\ pe iiigh Value is reported lor the subject chemical substance Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High Reported value is consistent with the chemical substance structure. l^aliiation/kc\ icw The information or dala reported has reliable re\ lew Medium Value is included 111 a dala collection llial is uideK available lo the public and ciles original sources. Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The information or dala reported is from a reliable method 1 ,o\\ Dala source does nol pro\ ide information regarding I he anal\lical method Overall Quality Level Medium 7 ------- Table 7. Water Solubility Study Summary for 1-Bromopropane Study Reference: Yalkowsky, SH; He, Y; Jain, P. (2010). Handbook of aqueous solubility data (2nd ed.). Boca Raton, FL: CRC Press. httD://dx.doi.org/10.1201/EBK1439802458. HERO ID: 2990992 Note: Yalkowsky et al. (2010) reported the water solubility of 1-bromopropane. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnt;ili\cncss The information or (.In l;i re 1 lee Is l he dala iind chemical substance l\ pe. iiigh The dala was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. ;ilii;ilion/Rc\ icw The information or (.Uila reported luis reliable re\ lew 1 1IL! Il The information is from a dala collection where dala are peer- reuewed h\ experts in the liekl and are broadh available lo the public lor re\ lew and use. Original sources are also referenced Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method I he information or dala reported is from a reliable method 1 ,o\\ Dala source does not pro\ ide information ivuaiding the anal\lical method Overall Quality Level High 8 ------- Table 8. Octanol-water Partition Coefficient Study Summary for 1-Bromopropane Study Reference: Hansch, C. (1995). Fundamentals and applications in chemistry and biology - hydrophobic, electronic and steric constants. In Exploring QSAR. Washington DC: American Chemical Society Professional Reference Book/Oxford University Press. HERO ID: 2991086 Note: Hansch (1995) reported the Log Kowof 1-bromopropane. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscntnlixcncss The information or Jiila ivlleels ihe dala iind chemical substance l\ pe iiigh The dala was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. ;ilii;ilion/Rc\ iew The informalion or Jala reported has reliable re\ iew High The information is from a reeogni/.ed dala collection thai has been compiled h\ experts and includes references to I he original sources. Ihe original source lor this \alue is a peer- rev lewed journal Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The inlormalion or dala reported is from a reliable melhod 1 ,o\\ Dala source does not pro\ ide inlormalion regarding the anal\lical melhod. Overall Quality Level High 9 ------- Table 9. Henry's Law Constant Study Summary for 1-Bromopropane Study Reference: U.S. EPA. (2012b). Estimation Programs Interface Suite for Microsoft Windows, v. 4.11. httt)s://w w w .ena.sov/tsca-screenins-tools/dow nload-eni- suitetm-estimation-oroenim-interface-v4l 1. HERO ID: 2347246 Note: The Henry's Law constant was calculated by EPI Suite™ using measured water solubility and vapor pressure data. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnlnlixcncss The information or dala ivlleels the dala and chemical substance l\ pe 1 hull The 1 leiii'\ "s Law constant has been calculated using measured water solubi 111> and \ apor pressure dala lor the compound of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The water solubility and vapor pressure values used to determine the Henry's Law constant were from reliable sources and the derivation method has been shown to accurately match measured values. ;ilu;ilion/Rc\ iew The information or dala reported lias reliable rex lew 1 hull The water solubilitN and xapor pressure \ allies used to dcrixe the 1 leniVs Law constant are from reliable sources that are peer-rex iexxed and axailable to the public The derixalion method has also been peer- rex iexxed Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. High The method for producing this value is not biased towards a particular outcome. Reliability/ Analytic Method I he information or dala reported is from a reliable method. 1 ,o\\ The analx Heal methods used to determine the xxater solubilitx and xapor pressure x allies used in the 1 lenix's l.axx constant derixalion are nol reported Overall Quality Level High 10 ------- Table 10. Flash Point Study Summary for 1-Bromopropane Study Reference: O'Neil, MJ. (2013). The Merck index: An encyclopedia of chemicals, drugs, and biologicals. In MJ O'Neil (Ed.), (15th ed.). Cambridge, UK: Royal Society of Chemistry. HERO ID: 3378176 Note: O'Neil (2013) reported various physical-chemical properties and only the confidence of the flash point is evaluated. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnlnlixcncss The information or dala ivlleels the dulu and chemical substance l\ pe iiigh The dala was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. :ilii:ilion/Rc\ icw The information or data reported has reliable re\ lew 1 IlL! Il The information is from a recognized dala collection where dala are peer- rev lewed b\ experts in the Held and are broadK available lo the public for re\ lew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The information or dala reported is from a reliable method 1 ,o\\ Dala source does not pro\ ide information ivuaiding the anal\Heal method Overall Quality Level High 11 ------- Table 11. Autoflammability Study Summary for 1-Bromopropane Study Reference: NFPA. (2010). Fire protection guide to hazardous materials (14th ed.). Quincy, MA. HERO ID: 2991057 Note: NFPA reported the autoflammability for 1-bromopropane. The confidence of the data has been evaluated using the 13th edition (2002) since the 14th edition was unavailable, and the data value was unchanged. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscntnlixcncss The information or dala ivlleels the dulu and chemical substance l\ pe iiigh The dala xxas measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. :ilii:ilion/Re\ iew The information or dala reported lias reliable rex ie\x. Medium The xalue xxas reported in a knoxxn dala collection thai has been axailable to I he public and xxas compiled using dala from reliable sources Original sources are nol reported (although lliex are axailable upon rei|uesl) and peer-rex iexx has not been performed, therefore, this metric has been rated medium Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The inlormalion or dala reported is from a reliable method High The xalue xxas obtained b\ an accepted analytical method Overall Quality Level High 12 ------- Table 12. Viscosity Study Summary for 1-Bromopropane Study Reference: Haynes, WM; Lide, DR. (2010). Editor CRC handbook of chemistry and physics: A ready-reference book of chemical and physical data (91st ed.). Boca Raton, FL: CRC Press. HERO ID: 2192464 Note: Haynes and Lide (2010) reported the viscosity of 1-bromopropane. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnt;ili\cncss The information or (.In l;i re 1 lee Is l he data iind chemical substance l> pe. 1 huh The data was measured lor the substance ol' interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. ;ilii:ilion/Rc\ icw The information or data reported lias reliable re\ lew 1 IiljIi The information is from a recognized data collection where data are peer- rev lewed b\ experts 111 the field and are broadK available to the public lor re\ iew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The information or data reported is from a reliable method 1 ,o\\ Data source does not pio\ ide information rcijardiiiij the anal\Heal method Overall Quality Level High 13 ------- Table 13. Refractive Index Study Summary for 1-Bromopropane Study Reference: O'Neil, MJ. (2013). The Merck index: An encyclopedia of chemicals, drugs, and biologicals. In MJ O'Neil (Ed.), (15th ed.). Cambridge, UK: Royal Society of Chemistry. HERO ID: 3378176 Note: O'Neil (2013) reported various physical-chemical properties and only the confidence of the refractive index is evaluated. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnl:ili\cncss The information or data ivlleels the dulu and chemical substance l\ pe ihgh The data was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. :ilii:ilion/Rc\ icw I he information or data reported has reliable re\ lew 1 IlL! Il The information is from a rccojjiu/.cd data collection where data are peer- rev lewed h\ experts in the Held and are broadl\ available to the public for re\ lew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method The inloi'malion or data reported is from a reliable method 1 ,o\\ Data source does not pro\ ide information ivuaiding the anal\Heal method Overall Quality Level High 14 ------- Table 14. Dielectric Constant Study Summary for 1-Bromopropane Study Reference: Haynes, WM; Lide, DR. (2010). Editor CRC handbook of chemistry and physics: A ready-reference book of chemical and physical data (91st ed.). Boca Raton, FL: CRC Press. HERO ID: 2192464 Note: Haynes and Lide (2010) reported the dielectric constant of 1-bromopropane. Domain/Metric Description/ Definition Qualitative Determination [i.e., High, Medium, Low, Unacceptable, or Not rated] Comment Rcprcscnlnlixcncss The information or (.In l;i re 1 lee Is l he da la and chemical substance l> pe. 1 hull The data was measured lor the substance of interest Appropriateness The information or data reflects anticipated results based on chemical structural features or behaviors. High The measured value is consistent with the nature of the substance. ;ilii:ilion/Rc\ icw The information or data reported lias reliable re\ lew 1 IiljIi The information is from a reeouni/ed data collection where data are peer- rev lewed b\ experts 111 the field and are broadK available to the public for re\ iew and use Reliability/ Unbiased (Method Objectivity) The method for producing the data/information is not biased towards a particular product or outcome. Not rated Data source does not provide information to determine the method objectivity (unbiased method). Thus, the domain/metric was not rated. Reliability/ Analytic Method I he information or data reported is IV0111 a reliable method 1 ,o\\ Data source does not pro\ ide information reijai'diiiij the anal\Heal method Overall Quality Level High 15 ------- |