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["Table S1 (Materials Data)"]
[]
["Input Chemical","CAS","MW (g/mol)","LD50 (oral rat, mg/kg)","LC50 (g/m3 4 h)","LD50 (dermal, mg/kg)","ODP","SFP","log Kow","HLC (atm m3/mol)","ABP","FP (degC)","LEL (%)","LBT (cm^3 per 10 g)","IS (N m)","OEL (mmol/m3)","OEL (ppm)","Chemical","Risk phrases","Q (R-phrase)","Sw (mg/L)","Sw (mg/cm^3)","log K(psc)","K(psc)","K(pol)","K(aq)","Kp (cm/h)","SD (mg)","Chemical","SDP"]
["[bmim]PF6","174501-64-5",284,300,null,2000,{"$nulls":7},0,1e+100,null,null,"[bmim]PF6","R38,R36,R37",3375,null,0,-4.335820698978596,4.6150807154510835e-05,9.013606693982316e-06,0.14834770727423166,5.51439080960058e-05,0,"[bmim]PF6",0]
["4-Methyl-pent-3-en-2-one","141-79-7",98,1120,9,5150,null,null,1.37,3.67e-05,0,28,1.3,0,1e+100,0.40899795501022496,10,"4-Methyl-pent-3-en-2-one","R10,R22,R23,R36,R37,R38",4218750,29000,29,-2.2587607956788434,0.005511111584063662,1.534421715174808e-05,0.25253813613805265,0.005408106695306395,451.6850711919901,"4-Methyl-pent-3-en-2-one",8.212455839854366]
["acrylic acid","79-10-7",72,33.5,1.02625,280,null,null,0.35,1.17e-07,10.342,50,2,0,1e+100,0.08,1.956,"acrylic acid","R10,R20/21/22,R35",4500,1000000,1000,-2.6280762534390085,0.0023546358205665113,1.790158667703943e-05,0.2946278254943948,0.002353584791516835,6778.324199568485,"acrylic acid",123.24225817397244]
["Amberlite IRA900F",{"$nulls":7},-1e+100,1e-100,null,null,null,0,1e+100,null,null,"Amberlite IRA900F",{"$nulls":10},"Amberlite IRA900F"]
["Amb-F","39339-85-0",{"$nulls":6},-1e+100,1e-100,null,null,null,0,1e+100,null,null,"Amb-F",{"$nulls":10},"Amb-F"]
["dichloromethane","75-09-2",84.9,1600,60.4,6460,1.08,0.03,1.25,0.00325,0,-3.9,13,0,1e+100,0.24,5.867999999999999,"dichloromethane","R22,R38,R40,R41,R45",2250000,13000,13,-2.2095167605299157,0.006172814689653001,1.648556851842654e-05,0.2713227208430964,0.006051261417425779,226.55922746842117,"dichloromethane",4.1192586812440215]
["chloroform","67-66-3",119.35000000000001,695,9,20000,1.08,0.01,1.97,0.00367,0,null,null,0,1e+100,0.082,2.0049,"chloroform","R22,R20,R38,R36,R67,R48/20",253125.00000000006,7950,7.95,-2.0760500211974016,0.008393633047117072,1.3904217803503825e-05,0.22883834436313075,0.008109590331654735,185.67718023356682,"chloroform",3.375948731519397]
["cyclohexenone","930-68-7",96,220,0.9815950920245399,70,null,null,0.61,2.4e-05,0,56,null,0,1e+100,null,null,"cyclohexenone","R10,R23/24/25,R36/37/38",3750,36200,36.2,-2.7039984722443027,0.001976976594683169,1.55032288303652e-05,0.2551551815399144,0.001977041316991409,206.11841954425637,"cyclohexenone",3.7476076280773887]
["1,8-diazabicyclo[5.4.0]undec-7-ene","6674-22-2",152,215,{"$nulls":4},-2.2,1.93e-06,1.16,116,1.1,0,1e+100,null,null,"1,8-diazabicyclo[5.4.0]undec-7-ene","R25,R35,R41",3000,42800000,42800,-4.869268681860518,1.3512363448285572e-05,1.2320716934881415e-05,0.20277677641345318,2.582978975468963e-05,3183.8832043220627,"1,8-diazabicyclo[5.4.0]undec-7-ene",57.88878553312841]
["diethyl ether","60-29-7",74,1211,0.52,14160,null,1.2,0.89,0.00123,0,-45,1.9,0,1e+100,4.05,99.0225,"diethyl ether","R12,R19,R22",4500,64200,64.2,-2.3197422926938134,0.004789141923529171,1.765801632518615e-05,0.29061909685954823,0.004728589715523642,874.2973240414593,"diethyl ether",15.896314982571988]
["Et3Al","97-93-8",114,null,0.625,null,null,null,3.44,0.000858,14.48,-22,null,0,1e+100,0.07407407407407407,1.811111111111111,"Et3Al","R13,R17,R15/29,R35",1080000,120.5,0.1205,-1.1355581758127924,0.07318832773848385,1.4226738477925933e-05,0.2341464528954235,0.05576760641005607,19.353590128545857,"Et3Al",0.35188345688265193]
["ethyl acetate","141-78-6",88,5620,null,200,null,0.29,0.71,0.00023,0,-4,2,0,1e+100,15.91,388.9995,"ethyl acetate","R11,R36",300,80000,80,-2.568529509408929,0.002700663597602286,1.619259440720861e-05,0.266500895444513,0.0026894385810860293,619.6466490822212,"ethyl acetate",11.26630271058584]
["Hept-3-en-2-one","1119-44-4",112,{"$nulls":5},1.8,3.22e-05,0,52,null,0,1e+100,null,null,"Hept-3-en-2-one","R10",10,3087,3.087,-2.1186647366245435,0.0076091345449269794,1.4353200862525404e-05,0.236227795630767,0.007385155740292296,65.65817021841309,"Hept-3-en-2-one",1.1937849130620561]
["n-hexane","110-54-3",86,15840,168.8,null,null,0.32,3.9,1.8,0,-21.7,1.25,0,1e+100,2.1,51.345,"n-hexane","R11,R20,R38,R48,R62,R65,R67",16875000,9.5,0.0095,-0.604438263295533,0.2486346983315006,1.6379798249602297e-05,0.269581933008596,0.12934690929790044,3.5389314383905557,"n-hexane",0.06434420797073738]
["HN3","7782-79-8",43,33,0.034,null,null,null,-6.12,0.000101,10.012,null,null,110,7.36,null,null,"HN3","R22",5,1000000,1000,-6.228522520440337,5.908503261007008e-07,2.316453283352265e-05,0.3812464258315117,2.3753903059010015e-05,68.41124080994885,"HN3",1.24384074199907]
["acetic acid","64-19-7",60,3310,39,1060,0,0,-0.17,1e-07,9.84,39,4,0,1e+100,0.42,10.269,"acetic acid","R10,R35,R40/22",1500,1049000,1049,-2.8130786512652897,0.0015378761038266151,1.9610205676296886e-05,0.32274861218395134,0.0015500064513825815,4682.755490400945,"acetic acid",85.14100891638081]
["Me3SiN3","4648-54-8",115,{"$nulls":5},-4.17,1.77e-10,0,6,null,110,7.36,null,null,"Me3SiN3","R11,R13,R23,R24,R25",1875000,1000000,1000,-5.78372062564478,1.6454298602656978e-06,1.4164748037170367e-05,0.23312620206007845,1.580910575379816e-05,45.53022457093871,"Me3SiN3",0.8278222649261583]
["MgSO4","7487-88-9",120.3,{"$nulls":5},-1e+100,1e-100,11.1,null,null,0,1e+100,null,null,"MgSO4",null,null,357000,357,-6.097000000000001e+99,0,1.3849208709476392e-05,0.2279329939018498,1.3848367282680296e-05,14.238337305360574,"MgSO4",0.25887886009746497]
["sodium sulfate","7757-82-6",142,5989,{"$nulls":4},-1e+100,1e-100,1.14,null,null,0,1e+100,null,null,"sodium sulfate","R36",15,219400,219.4,-6.097000000000001e+99,0,1.2747164832526707e-05,0.20979533957417226,1.2746390361848321e-05,8.054087170721822,"sodium sulfate",0.14643794855857858]
["sodium azide","26628-22-8",65,27,0.037,20,null,null,-1e+100,1e-100,4.29,null,null,110,7.36,0.004461538461538461,0.10908461538461538,"sodium azide","R28,R38,R41",1500,408000,408,-6.097000000000001e+99,0,1.8840876184100767e-05,0.31008683647302115,1.883973148201592e-05,22.137438080627987,"sodium azide",0.40249887419323616]
["PBu3","998-40-3",202,750,null,2000,null,null,5.79,0.0173,0,37,null,0,1e+100,null,null,"PBu3","R10,R17,R21,R22,R35",900000,0.4828,0.0004828,-0.33421993407436856,0.46321228179143736,1.0687646704453133e-05,0.17589938618257295,0.12748832093457912,0.17726792067997865,"PBu3",0.003223053103272339]
["PS-DABCOF",{"$nulls":7},-1e+100,1e-100,null,null,null,0,1e+100,null,null,"PS-DABCOF",{"$nulls":10},"PS-DABCOF"]
["PS-DABCOF2",{"$nulls":7},-1e+100,1e-100,null,null,null,0,1e+100,null,null,"PS-DABCOF2",{"$nulls":10},"PS-DABCOF2"]
["pyridine","110-86-1",79,891,3.23,1121,null,null,0.65,1.1e-05,9.15,17,1.8,0,1e+100,0.063,1.5403499999999999,"pyridine","R13,R20,R21,R22,R41,R43",27000000,1000000,1000,-2.517126522932564,0.00303999925422592,1.7090085215066304e-05,0.281271975231506,0.003024219695096232,8709.752721877148,"pyridine",158.35914039776634]
["sat'd Na2CO3 soln. (treat as water)",{"$nulls":12},0,1e+100,null,null,"sat'd Na2CO3 soln.",{"$nulls":10},"sat'd Na2CO3 soln."]
["sat'd NaCl soln. (treat as water)",{"$nulls":12},0,1e+100,null,null,"sat'd NaCl soln.",{"$nulls":10},"sat'd NaCl soln."]
["sat'd NaHCO3 soln. (treat as water)",{"$nulls":12},0,1e+100,null,null,"sat'd NaHCO3 soln.",{"$nulls":10},"sat'd NaHCO3 soln."]
["trichloroacetic acid","76-03-9",163.35000000000002,3320,{"$nulls":4},1.33,1.35e-08,13.9,110,null,0,1e+100,0.030609121518212424,0.7483930211202937,"trichloroacetic acid","R20/22,R35",450,44000,44,-2.797757924587727,0.0015930964703694094,1.188497313714963e-05,0.1956052195054251,0.001591919414151052,201.72802816122132,"trichloroacetic acid",3.667782330204024]
["water","7732-18-5",18,90000,{"$nulls":4},-1.38,8.477715993564395e-09,0,null,null,0,1e+100,null,null,"water",null,null,null,0,-2.9251216267195046,0.0011881694270137726,3.580317335407886e-05,0.5892556509887896,0.0012214354951628572,0,"water",0]
[]
["Product Chemical","CAS","MW (g/mol)","LD50 (oral rat, mg/kg)","LC50 (g/m3 4 h)","LD50 (dermal, mg/kg)","ODP","SFP","log Kow","HLC (atm m3/mol)","ABP","FP (degC)","LEL (%)","LBT (cm^3 per 10 g)","IS (N m)","OEL (mmol/m3)","OEL (ppm)","Chemical","Risk phrases","Q (R-phrase)","Sw (mg/L)","Sw (mg/cm^3)","log K(psc)","K(psc)","K(pol)","K(aq)","Kp (cm/h)","SD (mg)","Chemical","SDP"]
["3-Azido-cyclohexanone","[930-68-7]",139,{"$nulls":7},0,null,null,110,7.36,null,null,"3-Azido-cyclohexanone",null,null,null,0,-3.431662945487715,0.0003701153136158995,1.2883989841838759e-05,0.21204723241999274,0.00038230877807790396,0,"3-Azido-cyclohexanone",0]
["3-Azido-propionic acid","[18523-47-2]",115,{"$nulls":5},-5.82,7.63e-16,9.732,null,null,110,7.36,null,null,"3-Azido-propionic acid",null,null,1000000,1000,-6.78972562564478,1.6228350325387615e-07,1.4164748037170367e-05,0.23312620206007845,1.4326151110781399e-05,41.25931519905043,"3-Azido-propionic acid",0.7501693672554623]
["4-Azido-4-methyl-pentan-2-one","[41608-07-5]",141,{"$nulls":7},0,null,null,110,7.36,null,null,"4-Azido-4-methyl-pentan-2-one",null,null,null,0,-3.446757496744972,0.00035747238943213574,1.2792287681000424e-05,0.21053798026662976,0.00036961465069451855,0,"4-Azido-4-methyl-pentan-2-one",0]
["4-Azido-heptan-2-one","not assigned",155,{"$nulls":7},0,null,null,110,7.36,null,null,"4-Azido-heptan-2-one",null,null,null,0,-3.549552068200788,0.0002821291314070362,1.2200901606028958e-05,0.20080483222562473,0.0002938992496753302,0,"4-Azido-heptan-2-one",0]
[]
["Byproduct Chemical","CAS","MW (g/mol)","LD50 (oral rat, mg/kg)","LC50 (g/m3 4 h)","LD50 (dermal, mg/kg)","ODP","SFP","log Kow","HLC (atm m3/mol)","ABP","FP (degC)","LEL (%)","LBT (cm^3 per 10 g)","IS (N m)","OEL (mmol/m3)","OEL (ppm)","Chemical","Risk phrases","Q (R-phrase)","Sw (mg/L)","Sw (mg/cm^3)","log K(psc)","K(psc)","K(pol)","K(aq)","Kp (cm/h)","SD (mg)","Chemical","SDP"]
["sodium acetate","127-09-3",82,3530,7.5,10000,null,null,-1e+100,1e-100,4.46,null,null,0,1e+100,null,null,"sodium acetate",null,null,408000,408,-6.097000000000001e+99,0,1.6774548810769188e-05,0.27607881518711636,1.6773529651107586e-05,19.70956828123746,"sodium acetate",0.35835578693159015]
["Trimethylsilanol","1066-40-6",90,2800,{"$nulls":4},1.62,5.06e-05,3.031,4,0.5,0,1e+100,null,null,"Trimethylsilanol","R13,R40/22",150,42560,42.56,-2.0326343703182177,0.009276104438949348,1.6011665885985894e-05,0.26352313834736496,0.00897562565829079,1100.1675686885453,"Trimethylsilanol",20.003046703428097]
["ethane","74-84-0",30,{"$nulls":4},0.08,1.81,0.499,0,-130,3.12,0,1e+100,40.899795501022496,1000,"ethane","R5,R13,R12,R18",810000,56.7,0.0567,-1.2006754877042267,0.06299767364696104,2.773301882834491e-05,0.4564354645876384,0.055378628813583804,9.04310857074298,"ethane",0.16442015583169053]
["aluminum hydroxide","21645-51-2",78,{"$nulls":5},-1e+100,1e-100,14.48,null,null,0,1e+100,0.1282051282051282,3.134615384615384,"aluminum hydroxide","R36,R37,R38",3375,1,0.001,-6.097000000000001e+99,0,1.7199288148656407e-05,0.2830692585361489,1.7198243183400585e-05,4.953094036819368e-05,"aluminum hydroxide",9.005625521489761e-07]
["Trimethylsilyl Acetate","2754-27-0",132,{"$nulls":5},2.15,0.00329,0,19,null,0,1e+100,null,null,"Trimethylsilyl Acetate","R13",30,1320,1.32,-2.0671027773433845,0.00856835048154423,1.3221197969835252e-05,0.2175970699446223,0.008255973418060987,31.38590854610065,"Trimethylsilyl Acetate",0.5706528826563755]
[]
[]
[]
[]
["Colour Code",{"$nulls":5},"Abbreviations"]
["ChemDraw 7.0",{"$nulls":5},"ABP","acidification-basification potential"]
[{"$nulls":6},"CAS","Chemical Abstracts Service"]
["Yaws, C.L. Chemical Properties Handbook, McGraw-Hill Co.:  New York, 1999",{"$nulls":5},"FP","flash point"]
[{"$nulls":6},"HLC","Henry law constant"]
["assumed",{"$nulls":5},"IS","impact sensitivity"]
[{"$nulls":6},"LBT","lead block test"]
["missing data",{"$nulls":5},"LC50","lethal concentration to kill 50% of population"]
[{"$nulls":6},"LD50","lethal dose to kill 50% of population"]
["MSDS ",{"$nulls":5},"LEL","lower explosion limit"]
["LD50(dermal) test animal is rabbit",{"$nulls":5},"MW","molecular weight"]
["with respect to n-butanol (Leo, A.; Hansch, C.; Elkins, D. Chem. Rev. 1971, 71, 525)",{"$nulls":5},"ODP","ozone depletion potential"]
["EPA-600-R-94-177",{"$nulls":5},"OEL","occupational exposure limit"]
["estimated using Mackay equation:  Sw = MW*(10^(3.25-log Kow)); Sw in mg/L",{"$nulls":5},"SD ","skin dose"]
["RTECS database",{"$nulls":5},"SDP","skin dose potential"]
[{"$nulls":6},"SFP","smog formation potential"]
["no MSDS available",{"$nulls":5},"Sw","water solubility"]
[]
["PHYSPROP database"]
[]
["ChemSpider (RSC)"]
[]
["assumed values for lead azide"]
[]
["Kagiya, T.; Sumida, Y.; Tachi, T. Bull. Chem. Soc. Jpn. 1970, 43, 3716"]
[]
["assumed value for propionic acid"]
[]
["assumed value for CCl4"]

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