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### 06-22-06 

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SMILES : C (#N) C CHEM : Acetonitrile CAS NUM : 000075-05-8 MOL FOR : C2 H3 Ni MOL WT 41 . 0 5 ----- -------------- EPI SUMMARY (v3 .12) - -- - Physical Property Inputs : Water Solubility (mg/L) ------ Vapor Pressure (mm Hg) . ------ Henry LC ( atm-m3/mole) . ------ Log Kow ( octanol-water) : ------ Boiling Point ( deg C) ------ Melting Point (deg C) . ------ KOWWIN Program (v1 .67) Results :
Log Kow(version 1 .67 estimate) -0 .15 Experimental Database Structure Match : Name . Acetonitrile CAS Num . 000075-05-8 Exp Log P : -0 .34 Exp Ref . Hansch,C et al . (1995) SMILES : C(#N) C CHEM : Acetonitrile MOL FOR : C2 H3 Ni MOL WT : 41 .05 -------+-----+------------------------- ------------------+---------+-------- TYPE NUM LOGKOW FRAGMENT DESCRIPTION COEFF VALUE

+ +------------------------------------------- +----- ----+-------- Frag -CH3 [aliphatic carbon] 0 .5473 0 .5473 Frag

- C#N [cyano, aliphatic attach] -0 .9218 -0 .9218 Const Equation Constant I 0 .2290 -------+--- -+--------------------------------------------+----- ---+-------- Log Kow = -0 .1455

MPBPWIN (v1 .47) Program Results : Experimental Database Structure Match : Name ACETONITRILE CAS Num . 000075-05-8 Exp MP (deq C) : -43 .8 Exp BP (deg C) : 81 .6 Exp VP (mm Hg) : 8 .88E+01 Exp VP (deq C) 2 5 Exp VP ref . BOUBLIK,T ET AL . (1984) Experimental Database Structure Match : Name . METHYL ISOCYANIDE CAS Num
. 000593-75-9

### p. 2

Exp MP (deg C) : -45 Exp BP (deg C) : 59 .6 Exp VP (mm Hg) : --- SMILES : C(#N) C CHEM : Acetonitrile MOL FOR : C2 H3 Ni MOL WT : 41 .05 ------------------------ SUMMARY MPBPWIN v1 .41 --------------------
Boiling Point : 71 .84 deg C (Adapted Stein and Brown Method) Melting Point : - 95 .87 deg C (Adapted Joback Method) Melting Point : - 71 .71 deg C (Gold and Ogle Method) Mean Melt Pt : -83 .79 deg C (Joback; Gold,Ogle Methods) Selected MP : -83 .79 deg C (Mean Value) Vapor Pressure Estimations ( 25 deg C) : (Using BP : 59 .60 deg C (exp database)) (MP not used for liquids ) VP : 203 mm Hg (Antoine Method) VP : 197 mm Hg (Modified Grain Method) VP : 221 mm Hg (Mackay Method) Selected VP : 200 mm Hg (Mean of Antoine & Grain methods)

-------+-----+--------------------+----------+--------- TYPE NUM BOIL DESCRIPTION COEFF VALUE -------+-----+--------------------+----------+--------- Group 1 -CH3 21 .98 ~ 21 .98 Group 1 -CN (cyano) 119 .16 119 .16 * Equation Constant 198 .18
RESULT-uncorr i BOILING POINT in deg Kelvin 339 .32 RESULT- corr BOILING POINT in deg Kelvin 345 .00 BOILING POINT in deg C ~ 71 .84

-------------------------------------------------------
-------+-----+--------------------+----------+--------- TYPE NUM MELT DESCRIPTION COEFF VALUE -------+-----+--------------------+----------+--------- Group 1 -CH3 -5 .10 -5 .10 Group 1 -CN (cyano) 59 .89 59 .89 Equation Constant 122 .50 RESULT MELTING POINT in deg Kelvin ~ 177 .29

MELTING POINT in deg C -95 .87

-------------------------------------------------------

Water Sol from Kow (WSKOW v1 .41) Results :

Water Sol : 1 .367e+005 mg/L Experimental Water Solubility Database Match : Name . ACETONITRILE CAS Num . 000075-05- 8 Exp WSol : 1E+006 mg/L (25 deg C) Exp Ref . RIDDICK,JA ET AL . (1986)
SMILES : C(#N) C CHEM : Acetonitrile MOL FOR : C2 H3 Ni MOL WT : 41 .05 - WSKOW v1 .41 Results ------------------------ Log Kow ( estimated) : -0 .15

### p. 3

Log Kow (experimental) : -0 .34 Cas No : 000075-05-8 Name : Acetonitrile Refer : Ha n s ch,C et al . (1995 ) Log Kow used by Water solubility estimates : -0 .34 Equation Used to Make Water Sol estimate : Log S (mol/L) = 0 .796

- 0 .854 log Kow

- 0 .00728 MW + Correction (used when Melting Point NOT available ) Correction (s) : Value
-------------------- ----- Nitrile -0 .265 Log Water solubility ( in moles/L) . 0 .522 Water Solubility at 25 deg C (mg/L) : 1 .367e+005

WATERNT Program (v1 .01) Results :
Water Sol (v1 .01 est) : 2 .2266e+005 mg/L Experimental Water Solubility Database Match : Name . ACETONITRILE CAS Num . 000075-05- 8 Exp WSol : 1E+006 mg/L ( 25 deg C) Exp Ref . RIDDICK,JA ET AL . (1986) SMILES : C(#N) C CHEM : Acetonitrile MOL FOR : C2 H3 Ni MOL WT : 41 .05 -------+-----+--------------------------------------------+----- -- ---+--------- TYPE NUM WATER SOLUBILITY FRAGMENT DESCRIPTION COEFF I VALUE -------+-----+--------------------------------------------+----- -----+--------- Frag -CH3 [aliphatic carbon] 1-0 .3213 -0 .3213 Frag -CSN [cyano, aliphatic attach] 0 .8064 ~ 0 .8064 Const Equation Constant 0 .2492 -------+-------+--------------------------------------------+----------+--------- Log Water Sol (moles/L) at 25 dec C = 0 .7343 Water Solubility (mg/L) at 25 dec C =2 .2266e+005

ECOSAR Program (v0 .99h) Results : SMILES : C(#N) C CHEM : Acetonitrile CAS Num: ChemIDl : ChemID2 : ChemID3 : MOL FOR : C2 H3 N1 MOL WT : 41 .05 Log Kow : -0 .15 (KowWin estimate) Melt Pt : Wat Sol : 2 .847E+004 mg/L (calculated) ECOSAR vO .99h Class(es) Found ------------ ------------------ Neutral organics

Predicted ECOSAR Class Organism Duration End P t mg/L (ppm) Neutral Organic SAR : Fish 14-day LC50 4111 .439

### p•4

(Baseline Toxicity) Neutral Organics : Fish 96-hr LC50 3194 .066 Neutral Organics : Fish 14-day LC50 4111 .439 Neutral Organics : Daphnid 48-hr LC50 2950 .148 Neutral Organics Green Algae 96-hr EC50 1629 .648 Neutral Organics : Fish 30-day ChV 290 .967 Neutral Organics : Daphnid 16-day EC50 59 .067 Neutral Organics : Green Algae 96-hr ChV 47 .037 Neutral Organics : Fish (SW) 96-hr LC50 258 .728 Neutral Organics : Mysid Shrimp 96-hr LC50 4274 .092 mg/kg (ppm) dry wt soil Neutral Organics : Earthworm 14-day LC50 1160 .229 

### Note: * = asterisk designates : Chemical may not be soluble

enough to measure this predicted effect . Fish and daphnid acute toxicity log Kow cutoff : 5 .0 Green algal EC50 toxicity log Kow cutoff : 6 .4 Chronic toxicity log Kow cutoff : 8 . 0 MW cutoff : 1000

HENRY (v3 .10) Program Results :

Bond Est : 3 .06E-005 atm-m3/mole Group Est : 3 .46E-005 atm-m3/mole
SMILES : C (#N) C CHEM : Acetonitrile MOL FOR : C2 H3 N1 MOL WT : 41 .05 --------------------------- HENRYWIN v3 .10 Results

-------------------- Experimental Database Structure Match : Name . ACETONITRILE CAS Num . 000075-05- 8 Exp HLC . 3 .45E-05 atm-m3/mole Temper . 25 deg C Exp Ref - GAFFNEY,JS ET AL . (1987)

----------+---------------------------------------------+---------+---------- CLASS BOND CONTRIBUTION DESCRIPTION COMMENT VALUE ----------+---------------------------------------------+---------+---------- HYDROGEN 3 Hydrogen to Carbon ( aliphatic) Bonds -0 .3590 FRAGMENT 1 C-CN 3 .2624 ----------+---------------------------------------------+---------+---------- RESULT BOND ESTIMATION METHOD for LWAPC VALUE TOTAL 2 .903 ----------+---------+---------- ----------+---------------------------------- HENRYs LAW CONSTANT at 25 deg C = 3 .06E-005 atm-m3/mole = 1 .25E-003 unitless

--------+-----------------------------------------------+------------+--

I GROUP CONTRIBUTION DESCRIPTION COMMENT I VALUE --------+-----------------------------------------------+------------+--------

I 1 CH3-CN EXPERIMENTAL I 2 .85 --------+-----------------------------------------------+------------+-- RESULT I GROUP ESTIMATION METHOD for LOG GAMMA VALUE I TOTAL 1 2 .8 5 --------+-----------------------------------------------+------------+-------- HENRYs LAW CONSTANT at 25 deg C = 3 .46E-005 atm-m3/mol e = 1 .41E-003 unitless
Henrys LC [VP/WSol estimate using EPI values]

### p. 5

HLC: 7 .902E-005 atm-m3/mole VP : 200 mm Hg WS : 1 .37E+005 mg/L

BIOWIN (v4 .02) Program Results : SMILES : C ( #N ) C CHEM : Acetonitrile MOL FOR : C2 H3 NI MOL WT : 41 .05 --------------------------- BIOWIN v4 .02 Results - -- --- Biowinl (Linear Model Prediction) . Biodegrades Fast Biowin2 (Non-Linear Model Prediction) Biodegrades Fast Biowin3 (Ultimate Biodegradation Timef rame) : Weeks Biowin4 (Primary Biodegradation Timef rame) : Days-Weeks Biowin5 (MITI Linear Model Prediction)
. Biodegrades Fast Biowin6 (MITI Non-Linear Model Prediction) Biodegrades Fast Ready Biodegradability Prediction : YES

------+-----+--------------------------------------------+---------+--------- TYPE NUM Biowinl FRAGMENT DESCRIPTION COE F F VALUE ------+-----+--------------------------------------------+---------+--------- Frag 1 1 Cyanide / Nitriles [-C#N] 0 .3070 0 .3070 MolWt j Molecular Weight Parameter -0 .0195 Constl Equation constant 0 .7475 RESULT Biowini ( Linear Biodeg Probability) 1 .0350

------+-----+--------------------------------------------+---------+--------- TYPE NUM Biowin2 FRAGMENT DESCRIPTION COE F F VALU E ------+-----+--------------------------------------------+---------+--------- Frag 1 Cyanide / Nitriles [-C#N] 4 .6440 ~ 4 .6440 Mo1Wtl Molecular Weight Parameter ~-0 .583 0 RESULT Biowin2 (Non-Linear Biodeg Probability) 0 .9992 A Probability Greater Than or Equal to 0 .5 indicates

-- > Biodegrades Fast A Probability Less Than 0 .5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+--------- TYPE NUM Biowin3 FRAGMENT DESCRIPTION I COE F F I VALUE ------+-----+--------------------------------------------+---------+--------- Frag 1 Cyanide / Nitriles [-C#N] -0 .0824 ~-0 .0824 MolWt j Molecular Weight Parameter ~-0 .0907 Const j Equation Constant 3 .1992 RESULT Biowin3 (Survey model - Ultimate Biodeg) 3 .0261

------+-----+--------------------------------------------+---------+--------- TYPE I NUM Biowin4 FRAGMENT DESCRIPTION I COEFF VALUE ------+-----+--------------------------------------------+---------+--------- Frag 1 1 Cyanide / Nitriles [-C#N] 0 .0 652 -0 .0652 MolWt j Molecular Weight Parameter ~-0 .0592 Constl Equation Constant 3 .847 7 RESULT Biowin4 ( Survey Model

- Primary Biodeg) 3 .7233
Result Classification : 5 .00 -> hours 4 .00

- > days 3 .00 -> weeks (Primary & Ultimate) 2 .00 -> months 1 .00 -> longer
------+------+--------------------------------------------+---------+--------- TYPE NUM Biowin5 FRAGMENT DESCRIPTION COEFF VALUE

### P•6 ------+-----+--------------------------------------------+---------+--------- Frag 1 I Cyanide / Nitriles [-C#N] 0 .0717 0 .0717 Frag 1 Methyl [-CH3] 0 .0004 0 .0004 MolWt j Molecular weight Parameter -0 .1221 Const j Equation Constant 0 .7121 RESULT Biowin5 (MITI Linear Biodeg Probability) 0 .6621

------+-----+--------------------------------------------+---------+--------- TYPE NUM I Biowin6 FRAGMENT DESCRIPTION COEFF VALUE -----------+---------+--------- ------+-----+-------------------------------- Frag 1 Cyanide / Nitriles [-C#N] 0 .2340 ~ 0 .2340 Frag 1 ~ Methyl [-CH3] 0 .0194 0 .0194 Mo1Wt j Molecular Weight Parameter -1 .1851
RESULT j Biowin6 (MITI Non-Linear Biodeg Probability) 0 .8312
A Probability Greater Than or Equal to 0 .5 indicates

- -> Biodegrades Fast A Probability Less Than 0 .5 indicates

-- > Does NOT Biodegrade Fas t

AOP Program (v1 .91) Results : SMILES : C(#N) C CHEM : Acetonitrile MOL FOR : C2 H3 Ni MOL WT : 41 .05 ------------------- SUMMARY (AOP v1 .91) : HYDROXYL RADICALS ------------------- Hydrogen Abstraction = 0 .0258 E-12 cm3/molecule-sec Reaction with N, S and

-OH = 0 .0000 E-12 cm3/molecule-sec Addition to Triple Bonds = 0 .0000 E-12 cm3/molecule-sec Addition to Olefinic Bonds = 0 .0000 E-12 cm3/molecule-sec Addition to Aromatic Rings = 0 .0000 E-12 cm3/molecule-sec Addition to Ftised Rings = 0 .0000 E-12 cm3/molecule-sec OVERALL OH Rate Constant = 0 .0258 E-12 cm3/molecule-sec HALF-LIFE = 413 .931 Days (12-hr day ; 1 .5E6 OH/cm3 ) ------------------- SUMMARY (AOP v1 .91) : OZONE REACTION
---------------------- ****** NO OZONE REACTION ESTIMATION ***** * 

### (ONLY Olefins and Acetylenes are Estimated) Experimental Database Structure Match : Chem Name : Acetonitrile CAS Number : 000075-05- 8 Exper OH rate constant . 0 .0263 E-12 cm3/molecule-sec Exper OH Reference : ATKINSON,R (1994 ) Exper Ozone rate constant : 1 .5 E-19 cm3/molecule-sec Exper N03 rate constant .< 5E-19 cm3/molecule-sec

PCKOC Program (v1 .66) Results :

Koc (estimated) : 4 .5

SMILES : C(#N) C CHEM : Acetonitrile MOL FOR : C2 H3 Ni MOL WT : 41 .05 _-- ------------------- PCKOCWIN v1 .66 Results ---------------------

### p. 7 • ' First Order Molecular Connectivity Index
. . . . . . . . . . . : 1 .414 Non-Corrected Log Koc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . : 1 .3755 Fragment Correction(s) :

* Nitrile/Cyanide (-C6N)
. . . . . . . . . . . . . . . : -0 .7223 Corrected Log Koc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . : 0 .6532 Estimated Koc : 4 . 5

HYDROWIN Program (v1 .67) Results :

-------------------------------- -------------------------------- SMILES : C ( #N ) C CHEM : Acetonitrile MOL FOR : C2 H3 Ni MOL WT : 41 .0 5 --------------------------- HYDROWIN v1 .67 Results 

### Currently, this program can NOT estimate a hydrolysis rate constant for the type of chemical structure entered! ! ONLY Esters, Carbamates, Epoxides, Halomethanes (containing 1-3 halogens) and Specific Alkyl Halides can be estimated!! For more information, (Click OVERVIEW in Help or see the User's Guide )

***** CALCULATION NOT PERFORMED *****

BCF Program (v2 .15) Results :

--------------------------- --------------------------- SMILES : C(#N) C CHEM : Acetonitrile MOL FOR : C2 H3 N1 MOL WT : 41 .0 5 --------------------------------- Bcfwin v2 .15 ----------------- --------------- Log Kow (estimated) . -0 .15 Log Kow (experimental) -0 .34 Log Kow used by BCF estimates : -0 .34 Equation Used to Make BCF estimate : Log BCF = 0 .5 0 Correction(s) : Value Correction Factors Not Used for Log Kow < 1 Estimated Log BCF = 0 .500 (BCF = 3 .162 )

Volatilization From Water
Chemical Name : Acetonitril e Molecular Weight . 41 .05 g/mole Water Solubility . ----- Vapor Pressure . ----- Henry's Law Constant : 3 .45E-005 atm-m3/mole (Henry experiment a 1 database) RIVER LAKE
--------- --------- Water Depth (meters) : 1 1 Wind Velocity (m/sec) : 5 0 .5 Current Velocity (m/sec) : 1 0 .05

HALF-LIFE (hours) : 11 .53 179 .5

### p.8

HALF-LIFE (days ) : 0 .4803 7 .47 8
STP Fugacity Model : Predicted Fate in a Wastewater Treatment Facility (using 10000 hr Bic, P,A,S ) PROPERTIES OF : Acetonitrile

------------- Molecular weight (g/mol) 41 .05 Aqueous solubility (mg/1) 0 Vapour pressure (Pa) 0 (atm) 0 (mm Hg) 0 Henry 's law constant (Atm-m3/mol) 3 .45E-005 Air-water partition coefficient 0 .00141095 Octanol-water partition coefficient (Kow) 0 .457088 Log Kow -0 .34 Biomass to water partition coefficient 0 .891418 Temperature [deg C] 2 5 Biodeg rate constants (h"-1),half life in biomass (h) and in 2000 mg/L MLSS (h)

-Primary tank 0 .04 17 .80 10000 .0 0 -Aeration tank 0 .04 17 .80 10000 .00 -Settling tank 0 .04 17 .80 10000 .00 STP Overall Chemical Mass Balance :

--------------------------------- g/h mol/h percent Influent 1 .00E+001 2 .4E-001 100 .00 Primary sludge 2 .50E-002 6 .1E-004 0 .25 Waste sludge 1 .48E-001 3 .6E-003 1 .48 Primary volatilization 1 .65E-002 4 .0E-004 0 .16 Settling volatilization 4 .41E-002 1 .1E-003 0 .44 Aeration off gas 1 .24E-001 3 .0E-003 1 .24 Primary biodegradation 1 .76E-003 4 .3E-005 0 .02 Settling biodegradation 5 .17E-004 1 .3E-005 0 .01 Aeration biodegradation 6 .82E-003 1 .7E-004 0 .07 Final water effluent 9 .63E+000 2 .3E-001 96 .33 Total removal 3 .67E-001 8 .9E-003 3 .67 Total biodegradation 9 .10E-003 2 .2E-004 0 .09

STP Fugacity Model : Predicted Fate in a Wastewater Treatment Facility (using Biowin/EPA draft method ) PROPERTIES OF : Acetonitrile

------------- Molecular weight (g/mol) 41 .05 Aqueous solubility (mg/1) 0 Vapour pressure (Pa) 0 (atm) 0 (mm Hg) 0 Henry 's law constant (Atm-m3/mol) 3 .45E-005 Air-water partition coefficient 0 .00141095 Octanol-water partition coefficient (Kow) 0 .457088 Log Kow -0 .34 Biomass to water partition coefficient 0 .891418 Temperature [deg Cl 2 5 Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h)

-Primary tank 38 .94 0 .02 10 .0 0 -Aeration tank 389 .40 0 .00 1 .00 -Settling tank 389 .40 0 .00 1 .00 STP Overall Chemical Mass Balance :

### p. 9

--------------------------------- g/h mol/h percent Influent 1 .00E+001 2 .4E-001 100 .00 Primary sludge 2 .13E-002 5 .2E-004 0 .2 1 Waste sludge 1 .21E-002 3 .0E-004 0 .12 Primary volatilization 1 .40E-002 3 .4E-004 0 .14 Settling volatilization 3 .61E-003 8 .8E-005 0 .04 Aeration off gas 1 .32E-002 3 .2E-004 0 .13 Primary biodegradation 1 .49E+000 3 .6E-002 14 .93 Settling biodegradation 4 .24E-001 1 .0E-002 4 .2 4 Aeration biodegradation 7 .23E+000 1 .8E-001 72,2 9 Final water effluent 7 .90E-001 1 .9E-002 7 .9 0 Total removal 9 .21E+000 2 .2E-001 92 .1 0 Total biodegradation 9 .15E+000 2 .2E-001 91 .4 6 Level III Fugacity Model (Full-Output )

-------------- Chem Name : Acetonitril e Molecular wt : 41 .05 

### Henry's LC : 3 .45e-005 atm-m3/mole (Henry database) Vapor Press : 200 mm Hg (Mpbpwin program) Log Kow . -0 .34 (Kowwin program) Soil Koc : 0 .187 (calc by model )

Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 51 .4 1 .54e+003 1000 Water 32 360 1000 Soil 16 .6 720 1000 Sediment 0 .0588 3 .24e+003 0

Fugacity Reaction Advection Reaction Advec t ion (atm) (kg/hr) (kg/hr) (percent) (percent) Air 8 .65e-009 652 145 21 .7 4 .84 Water 3 .8e-009 1 .74e+003 9 .05 58 .1 0 .302 Soil 7 .18e-008 451 0 15 0 Sediment 3 .48e-009 0 .356 0 .0332 0 .0119 0 .00111 Persistence Time : 943 hr Reaction Time : 994 hr Advection Time : 1 .83e+004 hr Percent Reacted : 94 .9 Percent Advected : 5 .15 Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin) Air : 154 4 Water : 360 Soil : 720 Sediment : 324 0 Biowin estimate : 3 .026 (weeks Advection Times (hr ) Air : le+004 Water : le+005 Sediment : 5e+004