p' ~ U CL.

06-22- 0 6 A)9 :18 IN

H3-C C N

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 .3 4

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]

Const Equation Constant I

-0 .9218 -0 .9218

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) : -4 5

Exp BP ( deg C) : 59 .6

Exp VP ( mm Hg) : ---

SMILES : C(#N) C

CHEM : Acetonitrile

MOL FOR : C2 H3 Ni

MOL WT : 41 .0 5

------------------------ 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 VALU E

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

Group 1 -CH3 21 .98 ~ 21 .98

Group 1 -CN (cyano) 119 .16 119 .1 6

* Equation Constant 198 .18

RESULT-uncorr i

BOILING POINT in deg Kelvin 339 .32

RESULT- corr BOILING POINT in deg Kelvin 345 .0 0

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 .8 9

Equation Constant 122 .50

RESULT MELTING POINT in deg Kelvin ~ 177 .29

MELTING POINT in deg C -95 .8 7

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

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 .3 4

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 .52 2

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 .249 2

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

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 .0 5

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 .09 2

mg/kg (ppm)

dry wt soil

Neutral Organics : Earthworm 14-day LC50 1160 .22 9

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 .0 5

--------------------------- 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 3.262 4

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

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 unitles s

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

I

GROUP CONTRIBUTION DESCRIPTION COMMENT I VALUE

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

I 1 CH3-CN EXPERIMENTALI 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/mol e

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 .0 5

--------------------------- BIOWIN v4 .02 Results - -- ---

Biowinl (Linear Model Prediction) . Biodegrades Fas t

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 .747 5

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 Fas t

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 .199 2

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 -> longe r

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

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 0.712 1

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 .185 1

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 .0 5

------------------- SUMMARY ( AOP v1 .91) : HYDROXYL RADICALS -------------------

Hydrogen Abstraction = 0 .0258 E-12 cm3/molecule-se c

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-se c

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 .0 5

_-- ------------------- 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 .1 5

Log Kow (experimental) -0 .3 4

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] 25

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 25

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 .1 5

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin)

Air : 1544

Water : 360

Soil : 720

Sediment : 324 0

Biowin estimate : 3 .026 (weeks

Advection Times (hr )

Air : le+004

Water : le+005

Sediment : 5e+004