AIChE DIPPR®
PROJECT 911-2 DESCRIPTION
Revision Date: July 7, 2004
Tony Rogers / David Zei
Michigan Technological University Phone: 906-487-2210 / 906-487-2362
1400 Townsend Drive FAX: 906-487-3213
Houghton, Michigan
49931-1295 e-mail: tnrogers@mtu.edu / zei@mtu.edu
Project
Collaborators:
ENVIRON R&D Collaboration
Todd Willman / Chaitanya Belwal /
Sabayashi Sen Phone: 281-398-9400, ext 811 / 817 / 814
16225 Park Ten Place, Suite 600 e-mail: tjw@epcon.com / cbelwal@epcon.com
/
Houston, TX 77084 ssen@epcon.com
Subhasis Ghoshal
McGill University Phone: 514-398-6867
Civil Engineering and Applied Mechanics FAX: 514-398-7361
817 Sherbrooke Street West e-mail: Subhasis.Ghoshal@mcgill.ca
Montreal, QC, Canada, H3A 2K6
Bob Reich
Dupont Phone: 302-774-8022
1007 Market St. FAX: 302-774-8038
B-86 Robert.A.Reich@usa.dupont.com
Wilmington, DE 19898
The goal of DIPPR® Project 911-2 is to expand and improve our existing database of critically evaluated properties of regulated chemicals and other chemicals of interest to the sponsors. The database is intended to support engineering and regulatory calculations and, when used in conjunction with the estimation protocols initiated through DIPPR® Project 912, and extended there from, to predict properties not readily available from the literature. The primary deliverable to project sponsors is an evaluated, structured ESH (Environmental, Safety and Health) physical properties database, with user-friendly graphics front-end software product called ENVIRON. Each sponsor receives a “free” PC copy of the current version of ENVIRON to retrieve ESH properties of interest (now in Version 2, with Version 3 expected in mid-2005). Site/Corporate licenses at discounted prices are also provided to allow wider dissemination within sponsor companies. Relational tables for the ESH property database are also available to sponsors upon request. The focus in Project 911-2 is on the following items:
(a) Add a limited amount of new data (approximately 15-20 chemicals per year) and update the database for existing chemicals.
(b) Increase the number of property estimation methods in ENVIRON and facilitate the ability to add user-defined chemicals and data.
(c) Improve the reliability/usability of ENVIRON’s group contribution property predictions.
(d) Incorporate Global Cape Open functionality/features, building upon the DIPPR® Project 991 Physical Property Data exchange (PPDX) standard.
(e) Provide Windows™ 2000 and Visual Basic Version 6 (VB6) compatibility.
(f) Provide Windows™ XP and .NET compatibility.
(g) Develop in-depth, hands-on software training and help files for ENVIRON users.
(h) Fill gaps in the database with recently published experimental data and independent measurements made at McGill University.
Appendix A, attached at the end of this document, contains a list of Environmental, Safety, and Health properties studied in Project 911-2 along with a brief description of each property and the standard unit used to measure the property.
Sponsors of DIPPR® Project 911-2 receive access to all physical property research underway at Michigan Technological University within the MTU Physical Property Research Program. Sponsors also receive nonproprietary results from work completed for a variety of government agencies and other industrial sponsors. The centerpiece of DIPPR® Project 911-2 is the evaluated ESH physical property database, based upon years of pain-staking data efforts in DIPPR Projects 801 and 911-1, over 35 cumulative years of project data work at Penn State University, Brigham Young University and Michigan Technological University. The development of ENVIRON, which is a Visual Basic™ program for the most current Windows™ operating environments, allows easy retrieval and access to this repository of ESH physical properties. The existing ENVIRON database and software are a combination of databases from DIPPR® Projects 801 and 911-1, physical property estimation techniques developed under DIPPR® Project 802 and 912, and internal databases compiled at MTU for other sponsors, such as the U.S. Environmental Protection Agency (EPA). Results from graduate student research projects in dilute aqueous thermodynamics and group contribution modeling are also included.
The research of Prof. Subhasis Ghoshal at McGill University has focused on evaluating the transformation and transport of organic pollutants in the environment. This research is targeted towards solving groundwater and soil contamination problems in aquifers and industrial sites using technologies such as bioremediation. The fate of pollutants discharged into surface and subsurface environments, such as benzene, toluene, polycyclic aromatic hydrocarbons, and chlorinated alkanes, that partition from non-aqueous phase liquids (i.e., NAPLs) is also being studied.
Among the projects currently under the auspices of DIPPR®, the Project 911-2 occupies an important role in identifying and compiling property data and estimates in the Environmental, Safety and Health (ESH) arenas. This DIPPR® project is unique in being able to fill the knowledge gaps experienced by U.S. industry for ESH property data, and assisting government agencies (e.g., EPA) to regulate such chemicals for emissions, spills and ESH impacts. The economic consequences of any agency decisions can be extremely large. It is imperative that the correct property values of trace chemicals be determined and accepted through close evaluations. Project 911 enlists the assistance of its sponsoring companies to adjust the project's direction annually, to focus on their pressing chemicals and property needs.
The project's database and ENVIRON software have been designed to deliver project results in a convenient format. As sponsor membership has changed over the period of the project's inception until now (i.e., 1991-2003), the project's property and chemical emphasis has shifted to aqueous environmental properties. This responsiveness to sponsors' needs remains a significant strength of Project 911-2.
Project 911-2 intends to maintain its base funding from a core group of committed sponsors (which is expected to grow) and supplement this funding through strategic partnerships and special projects. It is envisioned to remain a separately funded “elective” DIPPR® project providing interested, committed sponsors with key data not addressed by other DIPPR® efforts (such as the Project 801 "common" project that comes with DIPPR® general membership). To remain viable, Project 911-2 is pursuing funding and technical partnerships with a variety of DIPPR®'s sister organizations, such as the American Chemistry Council (ACC), AIChE's Center for Waste Reduction Technologies (CWRT), the American Petroleum Institute (API), the Gas Processors Association (GPA), the U.S. Department of Homeland Security (DHS), and the American Water Works Association (AWWA).
The sister organizations have common interests in overlapping chemicals and properties, so we in Project 911-2 view it as our responsibility to standardize such data so that the various partnering organizations (and government agencies) will adopt and use a common, thermodynamically consistent dataset. Harmonization of data and reliable property estimation are recurring themes in our discussions with industry, and we feel an emphasis on these areas will have strong appeal for current and potential Project 911-2 industrial sponsors.
ACC / CWRT Partnering. An example of past successful cooperation with ACC is Project 911's work to provide a critically evaluated database of aqueous Henry's law constants to support regulatory decisions being made by the U.S. EPA. About 183 compounds have been added to the Federal Registry via this route. We have currently proposed the following project to be co-sponsored by ACC and CWRT: “A Proposed Bond Contribution Model of Henry’s Constant for Predicting Air Emission Tendencies of Aqueous Chemical Solutes”. We are also eager to provide Data Support and Property Estimation algorithms to enhance CWRT’s Solvent Selection Guide (SSG) software.
API Partnering. We have solicited the American Petroleum Institute (API) to help support a project titled: “Adding Chemical Structure-Based Property Estimation Capabilities to the API Technical Data Base Software”. API is currently reviewing this proposal. Emphasis will be on structure-based approaches to property estimation through development of a general-purpose software algorithm to convert SMILES strings and MDL .MOL files into group contribution functional group fragments. The algorithm, in its first version, will be a part of the ENVIRON software, and more advanced updates will be included in any future ENVIRON releases. We envision a collaborative effort with API to integrate ENVIRON’s estimation procedures for hydrocarbons and petrochemicals with the API Technical Database.
DHS Partnering. Going beyond the properties and threats posed by chemical and biological terror agents, we in Project 911-2 recognize the additional threat posed by more common chemicals in emergency situations. Emergency Response Teams and First Responders need quick access to physical properties associated with building materials and chemical spills. To this end, a personal digital assistant (PDA) version of the Project 911 database has been proposed to the U.S. Department of Homeland Security (DHS). A First Responder could carry such a PDA into an emergency situation (e.g., a structural fire) to determine how to deal with the chemicals present.
AWWA-RF Partnering. MTU is providing physical property support to the American Water Works Association Research Foundation (AWWA-RF) on the fate and transport of endocrine-disrupting chemicals in drinking water.
Other Partnering. As Project 911-2 matures, we hope to play a significant role in “harmonization” of physical property data used by “sister” organizations doing similar physical property data work. Future partnering relations may include individual companies with special data needs, major data centers such as TRC/NIST, other universities (e.g., joint NSF, NIH proposals with McGill University), other joint-industry groups and/or measurement laboratories.
The collaboration with Project 911-2 could be multi-fold and varied. Some future directions may be as follows:
(1.) Assist in ESH chemical process scale-up calculations, or
(2.) Fill gaps in ESH data for regulatory/compliance, product development/distribution, etc.
Project 911-2 was started in January 2002 (on completion of Project 911-1 in December 2001).
Calendar Years 2002-2003. The first two years (2002-2003) were budgeted as follows, on a calendar year basis:
Sponsor “Elective” Support to MTU $30,000
EPCON International “911-2 Distributor” Grant $20,000
External Support to MTU from “Sister” Organizations 0
-----------
TOTAL ANNUAL BUDGET TO MTU $50,000
There was no external support to MTU from “Sister” Organizations in the first two years, as proposals for funding had to be developed, contacts established with the organizations, and proposal details developed for 2004+ partnering. Those initial efforts are just coming to fruition, as we extend the Project 911-2 work into calendar year 2004 and beyond.
Calendar Year 2004. Based upon information currently in hand, the projected 2004 Budget to MTU is as follows (subject to change before Jan. 1, 2004):
(a) Sponsor “Elective” Support to MTU $30,000
(b) EPCON International “911-2 Distributor” Grant $16,000
(b) External Support to MTU from “Sister” Organizations:
American Petroleum Institute (API) $7,500
American Chemistry Council (ACC) $10,000 (?)
Center for Waste Reduction Technol. (CWRT) $ 5,000 (?)
----------
TOTAL ANNUAL BUDGET TO MTU $53,500 (excl. ACC/CWRT)
(a) Base 911-2 Contract Budget
(b) Supplemental Grants
for Student and Staff Support
The 1042 chemicals within the 911-2 database are from a variety of sources: the 1990 Clean Air Act Amendment (CAAA), the Occupational Safety and Health Administration (OSHA), the Risk Management Program (RMP), and various sponsor-selected chemicals. A detailed List of Chemicals, as well as a long List of Publications, are available at the following web site:
Below is a year-by-year summary of Project 911-2 accomplishments since mid-2001:
2001 (Pre-Start-Up)
· Completed data entry and SQC data evaluation review for 1011 chemicals and 56 properties, inherited from Project 911-1.
· Determined the extent of data gaps and prepared initial estimations using DIPPRâ Project 912 recommended methods.
· Compared DIPPRâ Project 911-1 data to electronic compilations from Cambridge™ Software (e.g., ChemDrawâ and MolSuiteâ).
· Continued efforts to produce a hardcopy (print) version of the database for publication.
2002 (First Year)
2003 (Second Year – In Progress)
2004 (Third
Year – Next Year)
2005+ (Fourth
Year Onwards – Future)
APPENDIX A
Project 911-2 Property Table
|
Description |
Units |
Temperature Dependency |
|
Biochemical O2 Demand (BOD) |
g O2/g chem |
|
|
Dichromate Chemical O2 Demand (COD) |
g O2/g chem |
|
|
Permanganate Chemical O2 Demand (COD) |
g O2/g chem |
|
|
Theoretical O2 Demand, Carbonaceous |
g O2/g chem |
|
|
Theoretical O2 Demand, Combined |
g O2/g chem |
|
|
Octanol/Water Partitioning |
Log Kow |
|
|
Soil/Water Partitioning |
|
|
|
Organic Carbon/Water Part. (Log Koc) |
cm3/g OC |
|
|
Bioconcentration Factor |
unit-less |
|
|
Molecular Weight |
kg/kmol |
|
|
Liquid Density at 25°C |
kg/m3 |
|
|
Liquid Density vs. Temperature |
kmol/m3 |
Y |
|
Solubility in Water |
ppm(wt) |
|
|
Melting Point |
K |
|
|
Normal Boiling Point (NBP) |
K |
|
|
Vapor Pressure at 25°C |
Pa |
|
|
Vapor Pressure vs. Temperature |
Pa |
Y |
|
Molecular Diffusivity in Air |
cm2/s |
|
|
Molecular Diffusivity in Water |
cm2/s |
|
|
Vapor Viscosity vs. Temperature |
Pa·s |
Y |
|
Liquid Viscosity vs. Temperature |
Pa·s |
Y |
|
Surface Tension at 25°C |
N/m |
|
|
Surface Tension vs. Temperature |
N/m |
Y |
|
Thermal conductivity vs. Temperature, liquid |
W/m·K |
Y |
|
Thermal conductivity vs. Temperature, vapor |
W/m·K |
Y |
|
Heat of Formation |
J/kmol |
|
|
Liquid Heat Capacity vs. Temperature |
J/kmol·K |
Y |
|
Vapor Heat Capacity vs. Temperature |
J/kmol·K |
Y |
|
Critical Temperature |
K |
|
|
Critical Pressure |
Pa |
|
|
Critical Volume |
m3/kmol |
|
|
Heat of Vaporization at 25°C |
J/kmol |
|
|
Heat of Vaporization vs. Temperature |
J/kmol |
Y |
|
Heat of Vaporization at NBP |
J/kmol |
|
|
Activity Coefficient of Chemical |
unit-less |
|
|
Activity Coefficient of Water |
unit-less |
|
|
Aqueous Henry's Law Constant |
kPa·mol/mol |
|
|
Lower Flammability Limit in Air |
vol% in air |
|
|
Upper Flammability Limit in Air |
vol% in air |
|
|
Flash Point |
K |
|
|
Autoignition Temperature |
K |
|
|
Heat of Combustion |
J/kmol |
|
|
Fathead minnow, 48h, EC50 |
mg/L |
|
|
Fathead minnow, 96h, EC50 |
mg/L |
|
|
Fathead minnow, 24h, LC50 |
mg/L |
|
|
Fathead minnow, 48h, LC50 |
mg/L |
|
|
Fathead minnow, 96h, LC50 |
mg/L |
|
|
Daphnia magna, 24h, EC50 |
mg/L |
|
|
Daphnia magna, 48h, EC50 |
mg/L |
|
|
Daphnia magna, 24h, LC50 |
mg/L |
|
|
Daphnia magna, 48h, LC50 |
mg/L |
|
|
Salmonidae, 24h, LC50 |
mg/L |
|
|
Salmonidae, 48h, LC50 |
mg/L |
|
|
Salmonidae, 96h, LC50 |
mg/L |
|
|
Mysid, 96h, LC50 |
mg/L |
|
|
Other |
mg/L |
|