1

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

------------------------------ EPI SUMMARY (v4.00) -------------------------- 

Physical Property Inputs: 

Log Kow (octanol-water): ------ 

Boiling Point (deg C) : ------ 

Melting Point (deg C) : 209.00 

Vapor Pressure (mm Hg) : ------ 

Water Solubility (mg/L): ------ 

Henry LC (atm-m3/mole) : ------ 

KOWWIN Program (v1.67) Results: 

=============================== 

Log Kow(version 1.67 estimate): 5.34 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 18 | Aromatic Carbon | 0.2940 | 5.2920 

Frag | 1 | -NO2 [nitro, aromatic attach] |-0.1823 | -0.1823 

Const | | Equation Constant | | 0.2290 

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

Log Kow = 5.3387 

MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

------------------------ SUMMARY MPBVP v1.43 -------------------- 

Boiling Point: 454.87 deg C (Adapted Stein and Brown Method) 

Melting Point: 325.15 deg C (Adapted Joback Method) 

Melting Point: 151.94 deg C (Gold and Ogle Method) 

Mean Melt Pt : 238.54 deg C (Joback; Gold,Ogle Methods) 

Selected MP: 186.58 deg C (Weighted Value) 

Vapor Pressure Estimations (25 deg C): 

(Using BP: 454.87 deg C (estimated)) 

(Using MP: 209.00 deg C (user entered)) 

VP: 2.52E-010 mm Hg (Antoine Method) 

: 3.35E-008 Pa (Antoine Method) 

VP: 4.15E-009 mm Hg (Modified Grain Method) 

: 5.53E-007 Pa (Modified Grain Method) 

VP: 1.18E-008 mm Hg (Mackay Method) 

: 1.58E-006 Pa (Mackay Method) 

Selected VP: 4.15E-009 mm Hg (Modified Grain Method) 

: 5.53E-007 Pa (Modified Grain Method) 

Subcooled liquid VP: 3.72E-007 mm Hg (25 deg C, Mod-Grain method) 

: 4.96E-005 Pa (25 deg C, Mod-Grain method) 

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

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE 

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

Group | 1 | -NO2 (nitro) | 113.99 | 113.99 

Group | 11 | CH (aromatic) | 28.53 | 313.83 
2

Group | 1 | -C (aromatic) | 30.76 | 30.76 

Group | 6 | C (3a aromatic) | 45.46 | 272.76 

* | | Equation Constant | | 198.18 

=============+====================+==========+========= 

RESULT-uncorr| BOILING POINT in deg Kelvin | 929.52 

RESULT- corr | BOILING POINT in deg Kelvin | 728.03 

| BOILING POINT in deg C | 454.87 

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

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

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE 

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

Group | 1 | -NO2 (nitro) | 127.24 | 127.24 

Group | 11 | CH (aromatic) | 8.13 | 89.43 

Group | 1 | -C (aromatic) | 37.02 | 37.02 

Group | 6 | C (3a aromatic) | 37.02 | 222.12 

* | | Equation Constant | | 122.50 

=============+====================+==========+========= 

RESULT | MELTING POINT in deg Kelvin | 598.31 

| MELTING POINT in deg C | 325.15 

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

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

======================================== 

Water Sol: 0.008883 mg/L 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

---------------------------------- WSKOW v1.41 Results ------------------------ 

Log Kow (estimated) : 5.34 

Log Kow (experimental): not available from database 

Log Kow used by Water solubility estimates: 5.34 

Equation Used to Make Water Sol estimate: 

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction 

Melting Pt (Tm) = 209.00 deg C (Use Tm = 25 for all liquids) 

Correction(s): Value 

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

Nitro (-NO2) -0.505 

Log Water Solubility (in moles/L) : -7.488 

Water Solubility at 25 deg C (mg/L): 0.008883 

WATERNT Program (v1.01) Results: 

=============================== 

Water Sol (v1.01 est): 0.010475 mg/L 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

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

TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 11 | Aromatic Carbon (C-H type) |-0.3359 | -3.6945 

Frag | 1 | -NO2 [nitro, aromatic attach] |-0.1915 | -0.1915 

Frag | 7 | Aromatic Carbon (C-substituent type) |-0.5400 | -3.7797 

Const | | Equation Constant | | 0.2492 

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

Log Water Sol (moles/L) at 25 dec C = -7.4165 
3

Water Solubility (mg/L) at 25 dec C = 0.010475 

ECOSAR Program (v1.00) Results: 

============================== 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

Log Kow: 5.34 (KowWin estimate) 

Melt Pt: 209.00 deg C 

Wat Sol: 0.008883 mg/L (WskowWin estimate) 

ECOSAR v1.00 Class(es) Found 

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

Neutral Organics 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Neutral Organics : Fish 96-hr LC50 0.243 * 

Neutral Organics : Fish 14-day LC50 0.259 * 

Neutral Organics : Daphnid 48-hr LC50 0.225 * 

Neutral Organics : Green Algae 96-hr EC50 0.454 * 

Neutral Organics : Fish 30-day ChV 0.032 * 

Neutral Organics : Daphnid ChV 0.044 * 

Neutral Organics : Green Algae ChV 0.303 * 

Neutral Organics : Fish (SW) 96-hr LC50 0.262 * 

Neutral Organics : Mysid Shrimp 96-hr LC50 0.022 * 

Neutral Organics : Fish (SW) ChV 0.241 * 

Neutral Organics : Mysid Shrimp (SW) ChV 0.00072 

Neutral Organics : Earthworm 14-day LC50 214.095 * 

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

enough to measure this predicted effect. 

Neutral Organics: 

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

For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater 

than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater 

than 6.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical is 

greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical is greater 

than 8.0, or if the compound is solid and the ChV exceeds the water solubility 

by 10X, no effects at saturation are predicted for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

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

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 
4

HENRYWIN (v3.20) Program Results: 

============================= 

Bond Est : 1.98E-008 atm-m3/mole (2.00E-003 Pa-m3/mole) 

Group Est: 1.47E-008 atm-m3/mole (1.49E-003 Pa-m3/mole) 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

--------------------------- HENRYWIN v3.20 Results -------------------------- 

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

HYDROGEN | 11 Hydrogen to Carbon (aromatic) Bonds | | -1.6972 

FRAGMENT | 21 Car-Car | | 5.5399 

FRAGMENT | 1 Car-NO2 | | 2.2496 

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 6.092 

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

HENRYs LAW CONSTANT at 25 deg C = 1.98E-008 atm-m3/mole 

= 8.09E-007 unitless 

= 2.00E-003 Pa-m3/mole 

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

| 11 Car-H (Car)(Car) | | 1.21 

| 6 Car (Car)(Car)(Car) fused | | 2.82 

| 1 Car (Car)(Car)(NO2) | | 2.19 

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 6.22 

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

HENRYs LAW CONSTANT at 25 deg C = 1.47E-008 atm-m3/mole 

= 6.03E-007 unitless 

= 1.49E-003 Pa-m3/mole 

For Henry LC Comparison Purposes: 

Exper Database: none available 

User-Entered Henry LC: not entered 

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]: 

HLC: 1.680E-007 atm-m3/mole (1.702E-002 Pa-m3/mole) 

VP: 4.15E-009 mm Hg (source: MPBPVP) 

WS: 0.00888 mg/L (source: WSKOWWIN) 

Log Octanol-Air (KOAWIN v1.10) Results: 

====================================== 

Log Koa: 11.432 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

--------------------------- KOAWIN v1.10 Results -------------------------- 

Log Koa (octanol/air) estimate: 11.432 

Koa (octanol/air) estimate: 2.703e+011 

Using: 

Log Kow: 5.34 (KowWin est) 

HenryLC: 1.98e-008 atm-m3/mole (HenryWin est) 

Log Kaw: -6.092 (air/water part.coef.) 

LogKow : ---- (exp database) 

LogKow : 5.34 (KowWin estimate) 

Henry LC: --- atm-m3/mole(exp database) 

Henry LC: 1.98e-008 atm-m3/mole (HenryWin bond estimate) 
5

Log Koa (octanol/air) estimate: 11.432 (from KowWin/HenryWin) 

BIOWIN (v4.10) Program Results: 

============================== 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

--------------------------- BIOWIN v4.10 Results ---------------------------- 

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant 

Biowin4 (Primary Biodegradation Timeframe): Weeks-Months 

Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast 

Ready Biodegradability Prediction: NO 

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

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.3050 | -0.3050 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.6573 | -0.6573 

MolWt| * | Molecular Weight Parameter | | -0.1301 

Const| * | Equation Constant | | 0.7475 

============+============================================+=========+========= 

RESULT | Biowin1 (Linear Biodeg Probability) | | -0.3449 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -2.5086 | -2.5086 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)|-10.1644 |-10.1644 

MolWt| * | Molecular Weight Parameter | | -3.8808 

============+============================================+=========+========= 

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0000 

============+============================================+=========+========= 

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 | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.1696 | -0.1696 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7993 | -0.7993 

MolWt| * | Molecular Weight Parameter | | -0.6039 

Const| * | Equation Constant | | 3.1992 

============+============================================+=========+========= 

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 1.6263 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.1084 | -0.1084 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7022 | -0.7022 

MolWt| * | Molecular Weight Parameter | | -0.3943 

Const| * | Equation Constant | | 3.8477 

============+============================================+=========+========= 

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 2.6428 

============+============================================+=========+========= 

Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks 

(Primary & Ultimate) 2.00 -> months 1.00 -> longer 
6

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

TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.1876 | -0.1876 

Frag | 11 | Aromatic-H | 0.0082 | 0.0904 

MolWt| * | Molecular Weight Parameter | | -0.8130 

Const| * | Equation Constant | | 0.7121 

============+============================================+=========+========= 

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | -0.1981 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -2.4035 | -2.4035 

Frag | 11 | Aromatic-H | 0.1201 | 1.3216 

MolWt| * | Molecular Weight Parameter | | -7.8896 

============+============================================+=========+========= 

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0016 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable 

A Probability Less Than 0.5 indicates --> NOT Readily Degradable 

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

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.2141 | -0.2141 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.0000 | 0.0000 

Frag | 11 | Aromatic-H | -0.0954 | -1.0497 

Const| * | Equation Constant | | 0.8361 

============+============================================+=========+========= 

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.4277 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast 

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast 

Ready Biodegradability Prediction: (YES or NO) 

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

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey 

model) result is "weeks" or faster (i.e. "days", "days to weeks", or 

"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then 

the prediction is YES (readily biodegradable). If this condition is not 

satisfied, the prediction is NO (not readily biodegradable). This method 

is based on application of Bayesian analysis to ready biodegradation data 

(see Help). Biowin5 and 6 also predict ready biodegradability, but for 

degradation in the OECD301C test only; using data from the Chemicals 

Evaluation and Research Institute Japan (CERIJ) database. 

BioHCwin (v1.01) Program Results: 

============================== 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

-------------------------- BioHCwin v1.01 Results --------------------------- 

NO Estimate Possible ... Structure NOT a Hydrocarbon 

(Contains atoms other than C, H or S (-S-)) 

AEROWIN Program (v1.00) Results: 

=============================== 
7

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: 

Vapor pressure (liquid/subcooled): 4.96E-005 Pa (3.72E-007 mm Hg) 

Log Koa (Koawin est ): 11.432 

Kp (particle/gas partition coef. (m3/ug)): 

Mackay model : 0.0605 

Octanol/air (Koa) model: 0.0664 

Fraction sorbed to airborne particulates (phi): 

Junge-Pankow model : 0.686 

Mackay model : 0.829 

Octanol/air (Koa) model: 0.842 

AOP Program (v1.92) Results: 

=========================== 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) -------- 

Hydrogen Abstraction = 0.0000 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 Fused Rings = 6.2490 E-12 cm3/molecule-sec 

OVERALL OH Rate Constant = 6.2490 E-12 cm3/molecule-sec 

HALF-LIFE = 1.712 Days (12-hr day; 1.5E6 OH/cm3) 

HALF-LIFE = 20.540 Hrs 

........................ ** Designates Estimation(s) Using ASSUMED Value(s) 

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------- 

****** NO OZONE REACTION ESTIMATION ****** 

(ONLY Olefins and Acetylenes are Estimated) 

Experimental Database: NO Structure Matches 

Fraction sorbed to airborne particulates (phi): 

0.757 (Junge-Pankow, Mackay avg) 

0.842 (Koa method) 

Note: the sorbed fraction may be resistant to atmospheric oxidation 

KOCWIN Program (v2.00) Results: 

============================== 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

--------------------------- KOCWIN v2.00 Results --------------------------- 

Koc Estimate from MCI: 

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

First Order Molecular Connectivity Index ........... : 10.254 

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.9452 

Fragment Correction(s): 

1 Nitro (-NO2) ......................... : -0.4889 

Corrected Log Koc .................................. : 5.4563 

Estimated Koc: 2.86e+005 L/kg <=========== 

Koc Estimate from Log Kow: 

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

Log Kow (Kowwin estimate) ......................... : 5.34 

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8788 

Fragment Correction(s): 

1 Nitro (-NO2) ......................... : 0.2191 

Corrected Log Koc .................................. : 4.0979 
8

Estimated Koc: 1.253e+004 L/kg <=========== 

HYDROWIN Program (v2.00) Results: 

================================ 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

--------------------------- HYDROWIN v2.00 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), 

Specific Alkyl Halides & Phosphorus Esters can be estimated!! 

When present, various hydrolyzable compound-types will be identified. 

For more information, (Click OVERVIEW in Help or see the User's Guide) 

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

BCFBAF Program (v3.00) Results: 

============================== 

SMILES : N(=O)(=O)c4cc2c(c3c4cccc3)ccc1c2cccc1 

CHEM : 6-NITROCHRYSENE 

MOL FOR: C18 H11 N1 O2 

MOL WT : 273.29 

--------------------------------- BCFBAF v3.00 -------------------------------- 

Summary Results: 

Log BCF (regression-based estimate): 3.19 (BCF = 1.55e+003 L/kg wet-wt) 

Biotransformation Half-Life (days) : 0.889 (normalized to 10 g fish) 

Log BAF (Arnot-Gobas upper trophic): 2.55 (BAF = 357 L/kg wet-wt) 

Log Kow (experimental): not available from database 

Log Kow used by BCF estimates: 5.34 

Equation Used to Make BCF estimate: 

Log BCF = 0.6598 log Kow - 0.333 + Correction 

Correction(s): Value 

No Applicable Correction Factors 

Estimated Log BCF = 3.189 (BCF = 1547 L/kg wet-wt) 

=========================================================== 

Whole Body Primary Biotransformation Rate Estimate for Fish: 

=========================================================== 

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

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.0218 | -0.0218 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.4616 | 0.4616 

Frag | 11 | Aromatic-H | 0.2664 | 2.9302 

Frag | 4 | Number of fused 6-carbon aromatic rings | -0.5779 | -2.3114 

Frag | 1 | Four or more fused aromatic rings | -0.5128 | -0.5128 

L Kow| * | Log Kow = 5.34 (KowWin estimate) | 0.3073 | 1.6408 

MolWt| * | Molecular Weight Parameter | | -0.7008 

Const| * | Equation Constant | | -1.5058 

============+============================================+=========+========= 

RESULT | LOG Bio Half-Life (days) | | -0.0513 

RESULT | Bio Half-Life (days) | | 0.8886 

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | 

============+============================================+=========+========= 
9

Biotransformation Rate Constant: 

kM (Rate Constant): 0.78 /day (10 gram fish) 

kM (Rate Constant): 0.4386 /day (100 gram fish) 

kM (Rate Constant): 0.2467 /day (1 kg fish) 

kM (Rate Constant): 0.1387 /day (10 kg fish) 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): 

Estimated Log BCF (upper trophic) = 2.549 (BCF = 354.2 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 2.553 (BAF = 357.4 L/kg wet-wt) 

Estimated Log BCF (mid trophic) = 2.680 (BCF = 478.6 L/kg wet-wt) 

Estimated Log BAF (mid trophic) = 2.733 (BAF = 540.4 L/kg wet-wt) 

Estimated Log BCF (lower trophic) = 2.719 (BCF = 523.3 L/kg wet-wt) 

Estimated Log BAF (lower trophic) = 2.921 (BAF = 833.2 L/kg wet-wt) 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): 

Estimated Log BCF (upper trophic) = 4.114 (BCF = 1.299e+004 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 5.570 (BAF = 3.713e+005 L/kg wet-wt) 

Volatilization From Water 

========================= 

Chemical Name: 6-NITROCHRYSENE 

Molecular Weight : 273.29 g/mole 

Water Solubility : ----- 

Vapor Pressure : ----- 

Henry's Law Constant: 1.47E-008 atm-m3/mole (estimated by Group SAR Method) 

RIVER LAKE 

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

Water Depth (meters): 1 1 

Wind Velocity (m/sec): 5 0.5 

Current Velocity (m/sec): 1 0.05 

HALF-LIFE (hours) : 6.584E+004 7.184E+005 

HALF-LIFE (days ) : 2744 2.994E+004 

HALF-LIFE (years) : 7.511 81.96 

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility 

====================================================================== 

(using 10000 hr Bio P,A,S) 

PROPERTIES OF: 6-NITROCHRYSENE 

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

Molecular weight (g/mol) 273.29 

Aqueous solubility (mg/l) 0 

Vapour pressure (Pa) 0 

(atm) 0 

(mm Hg) 0 

Henry 's law constant (Atm-m3/mol) 1.47E-008 

Air-water partition coefficient 6.01186E-007 

Octanol-water partition coefficient (Kow) 218776 

Log Kow 5.34 

Biomass to water partition coefficient 43756 

Temperature [deg C] 25 

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h): 

-Primary tank 0.00 9887.02 10000.00 

-Aeration tank 0.00 9887.02 10000.00 

-Settling tank 0.00 9887.02 10000.00 

STP Overall Chemical Mass Balance: 

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

g/h mol/h percent 

Influent 1.00E+001 3.7E-002 100.00 
10

Primary sludge 5.38E+000 2.0E-002 53.79 

Waste sludge 3.14E+000 1.1E-002 31.38 

Primary volatilization 8.21E-007 3.0E-009 0.00 

Settling volatilization 1.89E-006 6.9E-009 0.00 

Aeration off gas 4.67E-006 1.7E-008 0.00 

Primary biodegradation 1.59E-002 5.8E-005 0.16 

Settling biodegradation 4.04E-003 1.5E-005 0.04 

Aeration biodegradation 5.31E-002 1.9E-004 0.53 

Final water effluent 1.41E+000 5.2E-003 14.10 

Total removal 8.59E+000 3.1E-002 85.90 

Total biodegradation 7.31E-002 2.7E-004 0.73 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 6-NITROCHRYSENE 

Molecular Wt: 273.29 

Henry's LC : 1.47e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 4.15e-009 mm Hg (Mpbpwin program) 

Liquid VP : 2.74e-007 mm Hg (super-cooled) 

Melting Pt : 209 deg C (user-entered) 

Log Kow : 5.34 (Kowwin program) 

Soil Koc : 2.86e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.015 21 1000 

Water 1.79 4.32e+003 1000 

Soil 28.4 8.64e+003 1000 

Sediment 69.8 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.18e-012 345 1.04e-016 11.5 3.48e-018 

Water 2.33e-013 200 1.25e-014 6.66 4.15e-016 

Soil 8.61e-015 1.59e+003 0 52.9 0 

Sediment 9.54e-013 868 4.87e-013 28.9 1.62e-014 

Persistence Time: 2.33e+004 hr 

Reaction Time: 2.33e+004 hr 

Advection Time: 1.4e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.67e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 6-NITROCHRYSENE 

Molecular Wt: 273.29 

Henry's LC : 1.47e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 4.15e-009 mm Hg (Mpbpwin program) 

Liquid VP : 2.74e-007 mm Hg (super-cooled) 

Melting Pt : 209 deg C (user-entered) 

Log Kow : 5.34 (Kowwin program) 

Soil Koc : 2.86e+005 (KOCWIN MCI method) 
11

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0998 21 1000 

Water 0.744 4.32e+003 0 

Soil 70.1 8.64e+003 0 

Sediment 29.1 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.18e-012 345 1.04e-016 34.5 1.04e-017 

Water 1.45e-014 12.5 7.79e-016 1.25 7.79e-017 

Soil 3.19e-015 588 0 58.8 0 

Sediment 5.96e-014 54.3 3.05e-014 5.43 3.05e-015 

Persistence Time: 1.05e+004 hr 

Reaction Time: 1.05e+004 hr 

Advection Time: 3.34e+020 hr 

Percent Reacted: 100 

Percent Advected: 3.13e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 6-NITROCHRYSENE 

Molecular Wt: 273.29 

Henry's LC : 1.47e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 4.15e-009 mm Hg (Mpbpwin program) 

Liquid VP : 2.74e-007 mm Hg (super-cooled) 

Melting Pt : 209 deg C (user-entered) 

Log Kow : 5.34 (Kowwin program) 

Soil Koc : 2.86e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 2.72e-006 21 0 

Water 2.49 4.32e+003 1000 

Soil 0.00191 8.64e+003 0 

Sediment 97.5 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.66e-016 0.042 1.27e-020 0.0042 1.27e-021 

Water 2.18e-013 187 1.17e-014 18.7 1.17e-015 

Soil 3.89e-019 0.0717 0 0.00717 0 

Sediment 8.93e-013 813 4.56e-013 81.3 4.56e-014 

Persistence Time: 4.68e+004 hr 

Reaction Time: 4.68e+004 hr 

Advection Time: 1e+020 hr 

Percent Reacted: 100 

Percent Advected: 4.68e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 
12

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 6-NITROCHRYSENE 

Molecular Wt: 273.29 

Henry's LC : 1.47e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 4.15e-009 mm Hg (Mpbpwin program) 

Liquid VP : 2.74e-007 mm Hg (super-cooled) 

Melting Pt : 209 deg C (user-entered) 

Log Kow : 5.34 (Kowwin program) 

Soil Koc : 2.86e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.77e-006 21 0 

Water 0.0158 4.32e+003 0 

Soil 99.4 8.64e+003 1000 

Sediment 0.619 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 4.62e-017 0.0073 2.21e-021 0.00073 2.21e-022 

Water 3.7e-016 0.318 1.98e-017 0.0318 1.98e-018 

Soil 5.42e-015 998 0 99.8 0 

Sediment 1.52e-015 1.38 7.75e-016 0.138 7.75e-017 

Persistence Time: 1.25e+004 hr 

Reaction Time: 1.25e+004 hr 

Advection Time: 1.58e+022 hr 

Percent Reacted: 100 

Percent Advected: 7.95e-017 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 6-NITROCHRYSENE 

Molecular Wt: 273.29 

Henry's LC : 1.47e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 4.15e-009 mm Hg (Mpbpwin program) 

Liquid VP : 2.74e-007 mm Hg (super-cooled) 

Melting Pt : 209 deg C (user-entered) 

Log Kow : 5.34 (Kowwin program) 

Soil Koc : 2.86e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0183 21 1000 

Water 2.17 4.32e+003 1000 

Soil 12.8 8.64e+003 0 

Sediment 85 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.18e-012 345 1.04e-016 17.2 5.22e-018 

Water 2.32e-013 200 1.24e-014 9.98 6.22e-016 
13

Soil 3.19e-015 589 0 29.4 0 

Sediment 9.53e-013 867 4.86e-013 43.4 2.43e-014 

Persistence Time: 2.86e+004 hr 

Reaction Time: 2.86e+004 hr 

Advection Time: 1.15e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.5e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 6-NITROCHRYSENE 

Molecular Wt: 273.29 

Henry's LC : 1.47e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 4.15e-009 mm Hg (Mpbpwin program) 

Liquid VP : 2.74e-007 mm Hg (super-cooled) 

Melting Pt : 209 deg C (user-entered) 

Log Kow : 5.34 (Kowwin program) 

Soil Koc : 2.86e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0454 21 1000 

Water 0.347 4.32e+003 0 

Soil 86 8.64e+003 1000 

Sediment 13.6 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.18e-012 345 1.04e-016 17.2 5.22e-018 

Water 1.49e-014 12.8 7.99e-016 0.641 3.99e-017 

Soil 8.61e-015 1.59e+003 0 79.3 0 

Sediment 6.12e-014 55.7 3.12e-014 2.78 1.56e-015 

Persistence Time: 1.15e+004 hr 

Reaction Time: 1.15e+004 hr 

Advection Time: 7.16e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.61e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 6-NITROCHRYSENE 

Molecular Wt: 273.29 

Henry's LC : 1.47e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 4.15e-009 mm Hg (Mpbpwin program) 
14

Liquid VP : 2.74e-007 mm Hg (super-cooled) 

Melting Pt : 209 deg C (user-entered) 

Log Kow : 5.34 (Kowwin program) 

Soil Koc : 2.86e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 2.52e-006 21 0 

Water 1.97 4.32e+003 1000 

Soil 21 8.64e+003 1000 

Sediment 77 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 3.12e-016 0.0493 1.49e-020 0.00247 7.47e-022 

Water 2.18e-013 187 1.17e-014 9.37 5.84e-016 

Soil 5.42e-015 998 0 49.9 0 

Sediment 8.95e-013 814 4.57e-013 40.7 2.28e-014 

Persistence Time: 2.96e+004 hr 

Reaction Time: 2.96e+004 hr 

Advection Time: 1.27e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.34e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

.... 
15

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

------------------------------ EPI SUMMARY (v4.00) -------------------------- 

Physical Property Inputs: 

Log Kow (octanol-water): ------ 

Boiling Point (deg C) : ------ 

Melting Point (deg C) : 310.00 

Vapor Pressure (mm Hg) : ------ 

Water Solubility (mg/L): ------ 

Henry LC (atm-m3/mole) : ------ 

KOWWIN Program (v1.67) Results: 

=============================== 

Log Kow(version 1.67 estimate): 4.57 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 16 | Aromatic Carbon | 0.2940 | 4.7040 

Frag | 2 | -NO2 [nitro, aromatic attach] |-0.1823 | -0.3646 

Const | | Equation Constant | | 0.2290 

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

Log Kow = 4.5684 

MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

------------------------ SUMMARY MPBVP v1.43 -------------------- 

Boiling Point: 483.22 deg C (Adapted Stein and Brown Method) 

Melting Point: 349.84 deg C (Adapted Joback Method) 

Melting Point: 168.49 deg C (Gold and Ogle Method) 

Mean Melt Pt : 259.16 deg C (Joback; Gold,Ogle Methods) 

Selected MP: 204.76 deg C (Weighted Value) 

Vapor Pressure Estimations (25 deg C): 

(Using BP: 483.22 deg C (estimated)) 

(Using MP: 310.00 deg C (user entered)) 

VP: 1.21E-012 mm Hg (Antoine Method) 

: 1.62E-010 Pa (Antoine Method) 

VP: 4.63E-011 mm Hg (Modified Grain Method) 

: 6.17E-009 Pa (Modified Grain Method) 

VP: 2.33E-010 mm Hg (Mackay Method) 

: 3.1E-008 Pa (Mackay Method) 

Selected VP: 4.63E-011 mm Hg (Modified Grain Method) 

: 6.17E-009 Pa (Modified Grain Method) 

Subcooled liquid VP: 7.27E-008 mm Hg (25 deg C, Mod-Grain method) 

: 9.7E-006 Pa (25 deg C, Mod-Grain method) 

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

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE 

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

Group | 2 | -NO2 (nitro) | 113.99 | 227.98 

Group | 8 | CH (aromatic) | 28.53 | 228.24 
16

Group | 2 | -C (aromatic) | 30.76 | 61.52 

Group | 6 | C (3a aromatic) | 45.46 | 272.76 

* | | Equation Constant | | 198.18 

=============+====================+==========+========= 

RESULT-uncorr| BOILING POINT in deg Kelvin | 988.68 

RESULT- corr | BOILING POINT in deg Kelvin | 756.38 

| BOILING POINT in deg C | 483.22 

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

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

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE 

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

Group | 2 | -NO2 (nitro) | 127.24 | 254.48 

Group | 8 | CH (aromatic) | 8.13 | 65.04 

Group | 2 | -C (aromatic) | 37.02 | 74.04 

Group | 6 | C (3a aromatic) | 37.02 | 222.12 

Corr | * | Multi -NO2 | -89.07 | -89.07 

* | | Equation Constant | | 122.50 

=============+====================+==========+========= 

RESULT | MELTING POINT in deg Kelvin | 649.11 

RESULT-limit| MELTING POINT in deg Kelvin | 623.00 

| MELTING POINT in deg C | 349.84 

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

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

======================================== 

Water Sol: 0.005351 mg/L 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

---------------------------------- WSKOW v1.41 Results ------------------------ 

Log Kow (estimated) : 4.57 

Log Kow (experimental): not available from database 

Log Kow used by Water solubility estimates: 4.57 

Equation Used to Make Water Sol estimate: 

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction 

Melting Pt (Tm) = 310.00 deg C (Use Tm = 25 for all liquids) 

Correction(s): Value 

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

Nitro (-NO2) -0.505 

Log Water Solubility (in moles/L) : -7.737 

Water Solubility at 25 deg C (mg/L): 0.005351 

WATERNT Program (v1.01) Results: 

=============================== 

Water Sol (v1.01 est): 0.021155 mg/L 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

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

TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 8 | Aromatic Carbon (C-H type) |-0.3359 | -2.6869 

Frag | 2 | -NO2 [nitro, aromatic attach] |-0.1915 | -0.3830 

Frag | 8 | Aromatic Carbon (C-substituent type) |-0.5400 | -4.3196 

Const | | Equation Constant | | 0.2492 
17

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

Log Water Sol (moles/L) at 25 dec C = -7.1403 

Water Solubility (mg/L) at 25 dec C = 0.021155 

ECOSAR Program (v1.00) Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

Log Kow: 4.57 (KowWin estimate) 

Melt Pt: 310.00 deg C 

Wat Sol: 0.005351 mg/L (WskowWin estimate) 

ECOSAR v1.00 Class(es) Found 

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

Neutral Organics 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Neutral Organics : Fish 96-hr LC50 1.238 * 

Neutral Organics : Fish 14-day LC50 1.305 * 

Neutral Organics : Daphnid 48-hr LC50 1.021 * 

Neutral Organics : Green Algae 96-hr EC50 1.478 * 

Neutral Organics : Fish 30-day ChV 0.153 * 

Neutral Organics : Daphnid ChV 0.178 * 

Neutral Organics : Green Algae ChV 0.866 * 

Neutral Organics : Fish (SW) 96-hr LC50 1.416 * 

Neutral Organics : Mysid Shrimp 96-hr LC50 0.198 * 

Neutral Organics : Fish (SW) ChV 0.789 * 

Neutral Organics : Mysid Shrimp (SW) ChV 0.008 * 

Neutral Organics : Earthworm 14-day LC50 275.179 * 

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

enough to measure this predicted effect. 

Neutral Organics: 

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

For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater 

than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater 

than 6.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical is 

greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical is greater 

than 8.0, or if the compound is solid and the ChV exceeds the water solubility 

by 10X, no effects at saturation are predicted for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

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

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 
18

HENRYWIN (v3.20) Program Results: 

============================= 

Bond Est : 1.29E-010 atm-m3/mole (1.31E-005 Pa-m3/mole) 

Group Est: 2.03E-010 atm-m3/mole (2.06E-005 Pa-m3/mole) 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- HENRYWIN v3.20 Results -------------------------- 

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

HYDROGEN | 8 Hydrogen to Carbon (aromatic) Bonds | | -1.2344 

FRAGMENT | 19 Car-Car | | 5.0123 

FRAGMENT | 2 Car-NO2 | | 4.4991 

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 8.277 

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

HENRYs LAW CONSTANT at 25 deg C = 1.29E-010 atm-m3/mole 

= 5.28E-009 unitless 

= 1.31E-005 Pa-m3/mole 

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

| 8 Car-H (Car)(Car) | | 0.88 

| 6 Car (Car)(Car)(Car) fused | | 2.82 

| 2 Car (Car)(Car)(NO2) | | 4.38 

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 8.08 

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

HENRYs LAW CONSTANT at 25 deg C = 2.03E-010 atm-m3/mole 

= 8.32E-009 unitless 

= 2.06E-005 Pa-m3/mole 

For Henry LC Comparison Purposes: 

Exper Database: none available 

User-Entered Henry LC: not entered 

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]: 

HLC: 3.327E-009 atm-m3/mole (3.371E-004 Pa-m3/mole) 

VP: 4.63E-011 mm Hg (source: MPBPVP) 

WS: 0.00535 mg/L (source: WSKOWWIN) 

Log Octanol-Air (KOAWIN v1.10) Results: 

====================================== 

Log Koa: 12.848 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- KOAWIN v1.10 Results -------------------------- 

Log Koa (octanol/air) estimate: 12.848 

Koa (octanol/air) estimate: 7.045e+012 

Using: 

Log Kow: 4.57 (KowWin est) 

HenryLC: 1.29e-010 atm-m3/mole (HenryWin est) 

Log Kaw: -8.278 (air/water part.coef.) 

LogKow : ---- (exp database) 

LogKow : 4.57 (KowWin estimate) 
19

Henry LC: --- atm-m3/mole(exp database) 

Henry LC: 1.29e-010 atm-m3/mole (HenryWin bond estimate) 

Log Koa (octanol/air) estimate: 12.848 (from KowWin/HenryWin) 

BIOWIN (v4.10) Program Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- BIOWIN v4.10 Results ---------------------------- 

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant 

Biowin4 (Primary Biodegradation Timeframe): Weeks-Months 

Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast 

Ready Biodegradability Prediction: NO 

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

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.3050 | -0.6101 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.6573 | -0.6573 

MolWt| * | Molecular Weight Parameter | | -0.1391 

Const| * | Equation Constant | | 0.7475 

============+============================================+=========+========= 

RESULT | Biowin1 (Linear Biodeg Probability) | | -0.6590 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -2.5086 | -5.0172 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)|-10.1644 |-10.1644 

MolWt| * | Molecular Weight Parameter | | -4.1500 

============+============================================+=========+========= 

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0000 

============+============================================+=========+========= 

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 | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.1696 | -0.3392 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7993 | -0.7993 

MolWt| * | Molecular Weight Parameter | | -0.6458 

Const| * | Equation Constant | | 3.1992 

============+============================================+=========+========= 

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 1.4148 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.1084 | -0.2168 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7022 | -0.7022 

MolWt| * | Molecular Weight Parameter | | -0.4216 

Const| * | Equation Constant | | 3.8477 

============+============================================+=========+========= 

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 2.5071 

============+============================================+=========+========= 
20

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 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.1876 | -0.3752 

Frag | 8 | Aromatic-H | 0.0082 | 0.0657 

MolWt| * | Molecular Weight Parameter | | -0.8695 

Const| * | Equation Constant | | 0.7121 

============+============================================+=========+========= 

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | -0.4667 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -2.4035 | -4.8069 

Frag | 8 | Aromatic-H | 0.1201 | 0.9611 

MolWt| * | Molecular Weight Parameter | | -8.4370 

============+============================================+=========+========= 

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0001 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable 

A Probability Less Than 0.5 indicates --> NOT Readily Degradable 

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

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.2141 | -0.4281 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.0000 | 0.0000 

Frag | 8 | Aromatic-H | -0.0954 | -0.7634 

Const| * | Equation Constant | | 0.8361 

============+============================================+=========+========= 

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.3555 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast 

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast 

Ready Biodegradability Prediction: (YES or NO) 

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

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey 

model) result is "weeks" or faster (i.e. "days", "days to weeks", or 

"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then 

the prediction is YES (readily biodegradable). If this condition is not 

satisfied, the prediction is NO (not readily biodegradable). This method 

is based on application of Bayesian analysis to ready biodegradation data 

(see Help). Biowin5 and 6 also predict ready biodegradability, but for 

degradation in the OECD301C test only; using data from the Chemicals 

Evaluation and Research Institute Japan (CERIJ) database. 

BioHCwin (v1.01) Program Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

-------------------------- BioHCwin v1.01 Results --------------------------- 

NO Estimate Possible ... Structure NOT a Hydrocarbon 

(Contains atoms other than C, H or S (-S-)) 
21

AEROWIN Program (v1.00) Results: 

=============================== 

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: 

Vapor pressure (liquid/subcooled): 9.69E-006 Pa (7.27E-008 mm Hg) 

Log Koa (Koawin est ): 12.848 

Kp (particle/gas partition coef. (m3/ug)): 

Mackay model : 0.309 

Octanol/air (Koa) model: 1.73 

Fraction sorbed to airborne particulates (phi): 

Junge-Pankow model : 0.918 

Mackay model : 0.961 

Octanol/air (Koa) model: 0.993 

AOP Program (v1.92) Results: 

=========================== 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) -------- 

Hydrogen Abstraction = 0.0000 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 Fused Rings = 0.5460 E-12 cm3/molecule-sec 

OVERALL OH Rate Constant = 0.5460 E-12 cm3/molecule-sec 

HALF-LIFE = 19.589 Days (12-hr day; 1.5E6 OH/cm3) 

........................ ** Designates Estimation(s) Using ASSUMED Value(s) 

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------- 

****** NO OZONE REACTION ESTIMATION ****** 

(ONLY Olefins and Acetylenes are Estimated) 

Experimental Database: NO Structure Matches 

Fraction sorbed to airborne particulates (phi): 

0.94 (Junge-Pankow, Mackay avg) 

0.993 (Koa method) 

Note: the sorbed fraction may be resistant to atmospheric oxidation 

KOCWIN Program (v2.00) Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- KOCWIN v2.00 Results --------------------------- 

Koc Estimate from MCI: 

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

First Order Molecular Connectivity Index ........... : 10.575 

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.1127 

Fragment Correction(s): 

2 Nitro (-NO2) ......................... : -0.9778 

Corrected Log Koc .................................. : 5.1350 

Estimated Koc: 1.365e+005 L/kg <=========== 

Koc Estimate from Log Kow: 

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

Log Kow (Kowwin estimate) ......................... : 4.57 

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.4529 

Fragment Correction(s): 

2 Nitro (-NO2) ......................... : 0.4382 

Corrected Log Koc .................................. : 3.8911 
22

Estimated Koc: 7782 L/kg <=========== 

HYDROWIN Program (v2.00) Results: 

================================ 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- HYDROWIN v2.00 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), 

Specific Alkyl Halides & Phosphorus Esters can be estimated!! 

When present, various hydrolyzable compound-types will be identified. 

For more information, (Click OVERVIEW in Help or see the User's Guide) 

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

BCFBAF Program (v3.00) Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)(=O) 

CHEM : 1,6-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------------- BCFBAF v3.00 -------------------------------- 

Summary Results: 

Log BCF (regression-based estimate): 2.68 (BCF = 480 L/kg wet-wt) 

Biotransformation Half-Life (days) : 0.0696 (normalized to 10 g fish) 

Log BAF (Arnot-Gobas upper trophic): 1.48 (BAF = 30.1 L/kg wet-wt) 

Log Kow (experimental): not available from database 

Log Kow used by BCF estimates: 4.57 

Equation Used to Make BCF estimate: 

Log BCF = 0.6598 log Kow - 0.333 + Correction 

Correction(s): Value 

No Applicable Correction Factors 

Estimated Log BCF = 2.681 (BCF = 480 L/kg wet-wt) 

=========================================================== 

Whole Body Primary Biotransformation Rate Estimate for Fish: 

=========================================================== 

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

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.0218 | -0.0435 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.4616 | 0.4616 

Frag | 8 | Aromatic-H | 0.2664 | 2.1310 

Frag | 4 | Number of fused 6-carbon aromatic rings | -0.5779 | -2.3114 

Frag | 1 | Four or more fused aromatic rings | -0.5128 | -0.5128 

L Kow| * | Log Kow = 4.57 (KowWin estimate) | 0.3073 | 1.4041 

MolWt| * | Molecular Weight Parameter | | -0.7494 

Const| * | Equation Constant | | -1.5058 

============+============================================+=========+========= 

RESULT | LOG Bio Half-Life (days) | | -1.1575 

RESULT | Bio Half-Life (days) | | 0.06957 

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | 

============+============================================+=========+========= 
23

Biotransformation Rate Constant: 

kM (Rate Constant): 9.963 /day (10 gram fish) 

kM (Rate Constant): 5.602 /day (100 gram fish) 

kM (Rate Constant): 3.15 /day (1 kg fish) 

kM (Rate Constant): 1.772 /day (10 kg fish) 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): 

Estimated Log BCF (upper trophic) = 1.479 (BCF = 30.11 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 1.479 (BAF = 30.11 L/kg wet-wt) 

Estimated Log BCF (mid trophic) = 1.610 (BCF = 40.75 L/kg wet-wt) 

Estimated Log BAF (mid trophic) = 1.611 (BAF = 40.82 L/kg wet-wt) 

Estimated Log BCF (lower trophic) = 1.650 (BCF = 44.65 L/kg wet-wt) 

Estimated Log BAF (lower trophic) = 1.662 (BAF = 45.91 L/kg wet-wt) 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): 

Estimated Log BCF (upper trophic) = 3.544 (BCF = 3502 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 4.301 (BAF = 2e+004 L/kg wet-wt) 

Volatilization From Water 

========================= 

Chemical Name: 1,6-DINITRO-PYREN 

Molecular Weight : 292.25 g/mole 

Water Solubility : ----- 

Vapor Pressure : ----- 

Henry's Law Constant: 2.03E-010 atm-m3/mole (estimated by Group SAR Method) 

RIVER LAKE 

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

Water Depth (meters): 1 1 

Wind Velocity (m/sec): 5 0.5 

Current Velocity (m/sec): 1 0.05 

HALF-LIFE (hours) : 4.931E+006 5.379E+007 

HALF-LIFE (days ) : 2.054E+005 2.241E+006 

HALF-LIFE (years) : 562.5 6136 

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility 

====================================================================== 

(using 10000 hr Bio P,A,S) 

PROPERTIES OF: 1,6-DINITRO-PYREN 

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

Molecular weight (g/mol) 292.25 

Aqueous solubility (mg/l) 0 

Vapour pressure (Pa) 0 

(atm) 0 

(mm Hg) 0 

Henry 's law constant (Atm-m3/mol) 2.03E-010 

Air-water partition coefficient 8.3021E-009 

Octanol-water partition coefficient (Kow) 37153.5 

Log Kow 4.57 

Biomass to water partition coefficient 7431.51 

Temperature [deg C] 25 

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h): 

-Primary tank 0.00 9369.60 10000.00 

-Aeration tank 0.00 9369.60 10000.00 

-Settling tank 0.00 9369.60 10000.00 

STP Overall Chemical Mass Balance: 

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

g/h mol/h percent 

Influent 1.00E+001 3.4E-002 100.00 
24

Primary sludge 3.59E+000 1.2E-002 35.92 

Waste sludge 2.32E+000 7.9E-003 23.18 

Primary volatilization 4.45E-008 1.5E-010 0.00 

Settling volatilization 1.12E-007 3.8E-010 0.00 

Aeration off gas 2.75E-007 9.4E-010 0.00 

Primary biodegradation 1.12E-002 3.8E-005 0.11 

Settling biodegradation 3.08E-003 1.1E-005 0.03 

Aeration biodegradation 4.06E-002 1.4E-004 0.41 

Final water effluent 4.03E+000 1.4E-002 40.34 

Total removal 5.97E+000 2.0E-002 59.66 

Total biodegradation 5.49E-002 1.9E-004 0.55 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,6-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 4.63e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.05e-008 mm Hg (super-cooled) 

Melting Pt : 310 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.00337 235 1000 

Water 2.86 4.32e+003 1000 

Soil 33.9 8.64e+003 1000 

Sediment 63.3 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.42e-014 6.91 2.34e-017 0.23 7.81e-019 

Water 5.73e-015 319 1.99e-014 10.6 6.64e-016 

Soil 2.77e-016 1.89e+003 0 63 0 

Sediment 2.33e-014 784 4.4e-013 26.1 1.47e-014 

Persistence Time: 2.32e+004 hr 

Reaction Time: 2.32e+004 hr 

Advection Time: 1.51e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.53e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,6-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 4.63e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.05e-008 mm Hg (super-cooled) 

Melting Pt : 310 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 
25

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0153 235 1000 

Water 1.19 4.32e+003 0 

Soil 72.5 8.64e+003 0 

Sediment 26.3 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.42e-014 6.91 2.34e-017 0.691 2.34e-018 

Water 5.26e-016 29.3 1.83e-015 2.93 1.83e-016 

Soil 1.31e-016 892 0 89.2 0 

Sediment 2.14e-015 72 4.04e-014 7.2 4.04e-015 

Persistence Time: 1.53e+004 hr 

Reaction Time: 1.53e+004 hr 

Advection Time: 3.63e+020 hr 

Percent Reacted: 100 

Percent Advected: 4.22e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,6-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 4.63e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.05e-008 mm Hg (super-cooled) 

Melting Pt : 310 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.75e-008 235 0 

Water 4.33 4.32e+003 1000 

Soil 8.29e-005 8.64e+003 0 

Sediment 95.7 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 1.99e-019 2.15e-005 7.28e-023 2.15e-006 7.28e-024 

Water 5.19e-015 289 1.8e-014 28.9 1.8e-015 

Soil 4.07e-022 0.00277 0 0.000277 0 

Sediment 2.11e-014 711 3.99e-013 71.1 3.99e-014 

Persistence Time: 4.17e+004 hr 

Reaction Time: 4.17e+004 hr 

Advection Time: 1e+020 hr 

Percent Reacted: 100 

Percent Advected: 4.17e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 
26

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,6-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 4.63e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.05e-008 mm Hg (super-cooled) 

Melting Pt : 310 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.48e-008 235 0 

Water 0.0316 4.32e+003 0 

Soil 99.3 8.64e+003 1000 

Sediment 0.698 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 5.09e-020 5.48e-006 1.86e-023 5.48e-007 1.86e-024 

Water 1.14e-017 0.635 3.96e-017 0.0635 3.96e-018 

Soil 1.47e-016 998 0 99.8 0 

Sediment 4.63e-017 1.56 8.74e-016 0.156 8.74e-017 

Persistence Time: 1.25e+004 hr 

Reaction Time: 1.25e+004 hr 

Advection Time: 1.37e+022 hr 

Percent Reacted: 100 

Percent Advected: 9.14e-017 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,6-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 4.63e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.05e-008 mm Hg (super-cooled) 

Melting Pt : 310 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.00411 235 1000 

Water 3.48 4.32e+003 1000 

Soil 19.5 8.64e+003 0 

Sediment 77 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.42e-014 6.91 2.34e-017 0.346 1.17e-018 
27

Water 5.72e-015 319 1.99e-014 15.9 9.93e-016 

Soil 1.31e-016 892 0 44.6 0 

Sediment 2.33e-014 783 4.39e-013 39.1 2.2e-014 

Persistence Time: 2.85e+004 hr 

Reaction Time: 2.85e+004 hr 

Advection Time: 1.24e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.29e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,6-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 4.63e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.05e-008 mm Hg (super-cooled) 

Melting Pt : 310 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.00841 235 1000 

Water 0.67 4.32e+003 0 

Soil 84.5 8.64e+003 1000 

Sediment 14.8 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.42e-014 6.91 2.34e-017 0.346 1.17e-018 

Water 5.37e-016 29.9 1.87e-015 1.5 9.33e-017 

Soil 2.77e-016 1.89e+003 0 94.5 0 

Sediment 2.19e-015 73.5 4.12e-014 3.68 2.06e-015 

Persistence Time: 1.39e+004 hr 

Reaction Time: 1.39e+004 hr 

Advection Time: 6.46e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.16e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,6-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 
28

Vapor Press : 4.63e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.05e-008 mm Hg (super-cooled) 

Melting Pt : 310 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.69e-008 235 0 

Water 3.34 4.32e+003 1000 

Soil 23 8.64e+003 1000 

Sediment 73.7 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.5e-019 2.69e-005 9.14e-023 1.35e-006 4.57e-024 

Water 5.2e-015 290 1.81e-014 14.5 9.04e-016 

Soil 1.47e-016 998 0 49.9 0 

Sediment 2.12e-014 712 4e-013 35.6 2e-014 

Persistence Time: 2.71e+004 hr 

Reaction Time: 2.71e+004 hr 

Advection Time: 1.3e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.09e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

.... 
29

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

------------------------------ EPI SUMMARY (v4.00) -------------------------- 

Physical Property Inputs: 

Log Kow (octanol-water): ------ 

Boiling Point (deg C) : ------ 

Melting Point (deg C) : 300.00 

Vapor Pressure (mm Hg) : ------ 

Water Solubility (mg/L): ------ 

Henry LC (atm-m3/mole) : ------ 

KOWWIN Program (v1.67) Results: 

=============================== 

Log Kow(version 1.67 estimate): 4.57 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 16 | Aromatic Carbon | 0.2940 | 4.7040 

Frag | 2 | -NO2 [nitro, aromatic attach] |-0.1823 | -0.3646 

Const | | Equation Constant | | 0.2290 

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

Log Kow = 4.5684 

MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

------------------------ SUMMARY MPBVP v1.43 -------------------- 

Boiling Point: 483.22 deg C (Adapted Stein and Brown Method) 

Melting Point: 349.84 deg C (Adapted Joback Method) 

Melting Point: 168.49 deg C (Gold and Ogle Method) 

Mean Melt Pt : 259.16 deg C (Joback; Gold,Ogle Methods) 

Selected MP: 204.76 deg C (Weighted Value) 

Vapor Pressure Estimations (25 deg C): 

(Using BP: 483.22 deg C (estimated)) 

(Using MP: 300.00 deg C (user entered)) 

VP: 1.63E-012 mm Hg (Antoine Method) 

: 2.17E-010 Pa (Antoine Method) 

VP: 6.2E-011 mm Hg (Modified Grain Method) 

: 8.26E-009 Pa (Modified Grain Method) 

VP: 2.92E-010 mm Hg (Mackay Method) 

: 3.9E-008 Pa (Mackay Method) 

Selected VP: 6.2E-011 mm Hg (Modified Grain Method) 

: 8.26E-009 Pa (Modified Grain Method) 

Subcooled liquid VP: 7.27E-008 mm Hg (25 deg C, Mod-Grain method) 

: 9.7E-006 Pa (25 deg C, Mod-Grain method) 

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

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE 

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

Group | 2 | -NO2 (nitro) | 113.99 | 227.98 

Group | 8 | CH (aromatic) | 28.53 | 228.24 
30

Group | 2 | -C (aromatic) | 30.76 | 61.52 

Group | 6 | C (3a aromatic) | 45.46 | 272.76 

* | | Equation Constant | | 198.18 

=============+====================+==========+========= 

RESULT-uncorr| BOILING POINT in deg Kelvin | 988.68 

RESULT- corr | BOILING POINT in deg Kelvin | 756.38 

| BOILING POINT in deg C | 483.22 

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

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

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE 

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

Group | 2 | -NO2 (nitro) | 127.24 | 254.48 

Group | 8 | CH (aromatic) | 8.13 | 65.04 

Group | 2 | -C (aromatic) | 37.02 | 74.04 

Group | 6 | C (3a aromatic) | 37.02 | 222.12 

Corr | * | Multi -NO2 | -89.07 | -89.07 

* | | Equation Constant | | 122.50 

=============+====================+==========+========= 

RESULT | MELTING POINT in deg Kelvin | 649.11 

RESULT-limit| MELTING POINT in deg Kelvin | 623.00 

| MELTING POINT in deg C | 349.84 

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

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

======================================== 

Water Sol: 0.006613 mg/L 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

---------------------------------- WSKOW v1.41 Results ------------------------ 

Log Kow (estimated) : 4.57 

Log Kow (experimental): not available from database 

Log Kow used by Water solubility estimates: 4.57 

Equation Used to Make Water Sol estimate: 

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction 

Melting Pt (Tm) = 300.00 deg C (Use Tm = 25 for all liquids) 

Correction(s): Value 

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

Nitro (-NO2) -0.505 

Log Water Solubility (in moles/L) : -7.645 

Water Solubility at 25 deg C (mg/L): 0.006613 

WATERNT Program (v1.01) Results: 

=============================== 

Water Sol (v1.01 est): 0.021155 mg/L 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

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

TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 8 | Aromatic Carbon (C-H type) |-0.3359 | -2.6869 

Frag | 2 | -NO2 [nitro, aromatic attach] |-0.1915 | -0.3830 

Frag | 8 | Aromatic Carbon (C-substituent type) |-0.5400 | -4.3196 

Const | | Equation Constant | | 0.2492 
31

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

Log Water Sol (moles/L) at 25 dec C = -7.1403 

Water Solubility (mg/L) at 25 dec C = 0.021155 

ECOSAR Program (v1.00) Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

Log Kow: 4.57 (KowWin estimate) 

Melt Pt: 300.00 deg C 

Wat Sol: 0.006613 mg/L (WskowWin estimate) 

ECOSAR v1.00 Class(es) Found 

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

Neutral Organics 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Neutral Organics : Fish 96-hr LC50 1.238 * 

Neutral Organics : Fish 14-day LC50 1.305 * 

Neutral Organics : Daphnid 48-hr LC50 1.021 * 

Neutral Organics : Green Algae 96-hr EC50 1.478 * 

Neutral Organics : Fish 30-day ChV 0.153 * 

Neutral Organics : Daphnid ChV 0.178 * 

Neutral Organics : Green Algae ChV 0.866 * 

Neutral Organics : Fish (SW) 96-hr LC50 1.416 * 

Neutral Organics : Mysid Shrimp 96-hr LC50 0.198 * 

Neutral Organics : Fish (SW) ChV 0.789 * 

Neutral Organics : Mysid Shrimp (SW) ChV 0.008 * 

Neutral Organics : Earthworm 14-day LC50 275.179 * 

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

enough to measure this predicted effect. 

Neutral Organics: 

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

For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater 

than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater 

than 6.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical is 

greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical is greater 

than 8.0, or if the compound is solid and the ChV exceeds the water solubility 

by 10X, no effects at saturation are predicted for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

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

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 
32

HENRYWIN (v3.20) Program Results: 

============================= 

Bond Est : 1.29E-010 atm-m3/mole (1.31E-005 Pa-m3/mole) 

Group Est: 2.03E-010 atm-m3/mole (2.06E-005 Pa-m3/mole) 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- HENRYWIN v3.20 Results -------------------------- 

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

HYDROGEN | 8 Hydrogen to Carbon (aromatic) Bonds | | -1.2344 

FRAGMENT | 19 Car-Car | | 5.0123 

FRAGMENT | 2 Car-NO2 | | 4.4991 

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 8.277 

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

HENRYs LAW CONSTANT at 25 deg C = 1.29E-010 atm-m3/mole 

= 5.28E-009 unitless 

= 1.31E-005 Pa-m3/mole 

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

| 8 Car-H (Car)(Car) | | 0.88 

| 6 Car (Car)(Car)(Car) fused | | 2.82 

| 2 Car (Car)(Car)(NO2) | | 4.38 

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 8.08 

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

HENRYs LAW CONSTANT at 25 deg C = 2.03E-010 atm-m3/mole 

= 8.32E-009 unitless 

= 2.06E-005 Pa-m3/mole 

For Henry LC Comparison Purposes: 

Exper Database: none available 

User-Entered Henry LC: not entered 

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]: 

HLC: 3.605E-009 atm-m3/mole (3.653E-004 Pa-m3/mole) 

VP: 6.2E-011 mm Hg (source: MPBPVP) 

WS: 0.00661 mg/L (source: WSKOWWIN) 

Log Octanol-Air (KOAWIN v1.10) Results: 

====================================== 

Log Koa: 12.848 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- KOAWIN v1.10 Results -------------------------- 

Log Koa (octanol/air) estimate: 12.848 

Koa (octanol/air) estimate: 7.045e+012 

Using: 

Log Kow: 4.57 (KowWin est) 

HenryLC: 1.29e-010 atm-m3/mole (HenryWin est) 

Log Kaw: -8.278 (air/water part.coef.) 

LogKow : ---- (exp database) 

LogKow : 4.57 (KowWin estimate) 
33

Henry LC: --- atm-m3/mole(exp database) 

Henry LC: 1.29e-010 atm-m3/mole (HenryWin bond estimate) 

Log Koa (octanol/air) estimate: 12.848 (from KowWin/HenryWin) 

BIOWIN (v4.10) Program Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- BIOWIN v4.10 Results ---------------------------- 

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant 

Biowin4 (Primary Biodegradation Timeframe): Weeks-Months 

Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast 

Ready Biodegradability Prediction: NO 

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

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.3050 | -0.6101 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.6573 | -0.6573 

MolWt| * | Molecular Weight Parameter | | -0.1391 

Const| * | Equation Constant | | 0.7475 

============+============================================+=========+========= 

RESULT | Biowin1 (Linear Biodeg Probability) | | -0.6590 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -2.5086 | -5.0172 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)|-10.1644 |-10.1644 

MolWt| * | Molecular Weight Parameter | | -4.1500 

============+============================================+=========+========= 

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0000 

============+============================================+=========+========= 

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 | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.1696 | -0.3392 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7993 | -0.7993 

MolWt| * | Molecular Weight Parameter | | -0.6458 

Const| * | Equation Constant | | 3.1992 

============+============================================+=========+========= 

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 1.4148 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.1084 | -0.2168 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7022 | -0.7022 

MolWt| * | Molecular Weight Parameter | | -0.4216 

Const| * | Equation Constant | | 3.8477 

============+============================================+=========+========= 

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 2.5071 

============+============================================+=========+========= 
34

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 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.1876 | -0.3752 

Frag | 8 | Aromatic-H | 0.0082 | 0.0657 

MolWt| * | Molecular Weight Parameter | | -0.8695 

Const| * | Equation Constant | | 0.7121 

============+============================================+=========+========= 

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | -0.4667 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -2.4035 | -4.8069 

Frag | 8 | Aromatic-H | 0.1201 | 0.9611 

MolWt| * | Molecular Weight Parameter | | -8.4370 

============+============================================+=========+========= 

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0001 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable 

A Probability Less Than 0.5 indicates --> NOT Readily Degradable 

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

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.2141 | -0.4281 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.0000 | 0.0000 

Frag | 8 | Aromatic-H | -0.0954 | -0.7634 

Const| * | Equation Constant | | 0.8361 

============+============================================+=========+========= 

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.3555 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast 

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast 

Ready Biodegradability Prediction: (YES or NO) 

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

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey 

model) result is "weeks" or faster (i.e. "days", "days to weeks", or 

"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then 

the prediction is YES (readily biodegradable). If this condition is not 

satisfied, the prediction is NO (not readily biodegradable). This method 

is based on application of Bayesian analysis to ready biodegradation data 

(see Help). Biowin5 and 6 also predict ready biodegradability, but for 

degradation in the OECD301C test only; using data from the Chemicals 

Evaluation and Research Institute Japan (CERIJ) database. 

BioHCwin (v1.01) Program Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

-------------------------- BioHCwin v1.01 Results --------------------------- 

NO Estimate Possible ... Structure NOT a Hydrocarbon 

(Contains atoms other than C, H or S (-S-)) 
35

AEROWIN Program (v1.00) Results: 

=============================== 

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: 

Vapor pressure (liquid/subcooled): 9.69E-006 Pa (7.27E-008 mm Hg) 

Log Koa (Koawin est ): 12.848 

Kp (particle/gas partition coef. (m3/ug)): 

Mackay model : 0.309 

Octanol/air (Koa) model: 1.73 

Fraction sorbed to airborne particulates (phi): 

Junge-Pankow model : 0.918 

Mackay model : 0.961 

Octanol/air (Koa) model: 0.993 

AOP Program (v1.92) Results: 

=========================== 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) -------- 

Hydrogen Abstraction = 0.0000 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 Fused Rings = 0.5460 E-12 cm3/molecule-sec 

OVERALL OH Rate Constant = 0.5460 E-12 cm3/molecule-sec 

HALF-LIFE = 19.589 Days (12-hr day; 1.5E6 OH/cm3) 

........................ ** Designates Estimation(s) Using ASSUMED Value(s) 

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------- 

****** NO OZONE REACTION ESTIMATION ****** 

(ONLY Olefins and Acetylenes are Estimated) 

Experimental Database: NO Structure Matches 

Fraction sorbed to airborne particulates (phi): 

0.94 (Junge-Pankow, Mackay avg) 

0.993 (Koa method) 

Note: the sorbed fraction may be resistant to atmospheric oxidation 

KOCWIN Program (v2.00) Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- KOCWIN v2.00 Results --------------------------- 

Koc Estimate from MCI: 

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

First Order Molecular Connectivity Index ........... : 10.575 

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.1127 

Fragment Correction(s): 

2 Nitro (-NO2) ......................... : -0.9778 

Corrected Log Koc .................................. : 5.1350 

Estimated Koc: 1.365e+005 L/kg <=========== 

Koc Estimate from Log Kow: 

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

Log Kow (Kowwin estimate) ......................... : 4.57 

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.4529 

Fragment Correction(s): 

2 Nitro (-NO2) ......................... : 0.4382 

Corrected Log Koc .................................. : 3.8911 
36

Estimated Koc: 7782 L/kg <=========== 

HYDROWIN Program (v2.00) Results: 

================================ 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------- HYDROWIN v2.00 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), 

Specific Alkyl Halides & Phosphorus Esters can be estimated!! 

When present, various hydrolyzable compound-types will be identified. 

For more information, (Click OVERVIEW in Help or see the User's Guide) 

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

BCFBAF Program (v3.00) Results: 

============================== 

SMILES : N(=O)(=O)c1ccc2ccc3ccc(N(=O)(=O))c4ccc1c2c34 

CHEM : 1,8-DINITRO-PYREN 

MOL FOR: C16 H8 N2 O4 

MOL WT : 292.25 

--------------------------------- BCFBAF v3.00 -------------------------------- 

Summary Results: 

Log BCF (regression-based estimate): 2.68 (BCF = 480 L/kg wet-wt) 

Biotransformation Half-Life (days) : 0.0696 (normalized to 10 g fish) 

Log BAF (Arnot-Gobas upper trophic): 1.48 (BAF = 30.1 L/kg wet-wt) 

Log Kow (experimental): not available from database 

Log Kow used by BCF estimates: 4.57 

Equation Used to Make BCF estimate: 

Log BCF = 0.6598 log Kow - 0.333 + Correction 

Correction(s): Value 

No Applicable Correction Factors 

Estimated Log BCF = 2.681 (BCF = 480 L/kg wet-wt) 

=========================================================== 

Whole Body Primary Biotransformation Rate Estimate for Fish: 

=========================================================== 

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

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 2 | Aromatic nitro [-NO2] | -0.0218 | -0.0435 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.4616 | 0.4616 

Frag | 8 | Aromatic-H | 0.2664 | 2.1310 

Frag | 4 | Number of fused 6-carbon aromatic rings | -0.5779 | -2.3114 

Frag | 1 | Four or more fused aromatic rings | -0.5128 | -0.5128 

L Kow| * | Log Kow = 4.57 (KowWin estimate) | 0.3073 | 1.4041 

MolWt| * | Molecular Weight Parameter | | -0.7494 

Const| * | Equation Constant | | -1.5058 

============+============================================+=========+========= 

RESULT | LOG Bio Half-Life (days) | | -1.1575 

RESULT | Bio Half-Life (days) | | 0.06957 

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | 

============+============================================+=========+========= 
37

Biotransformation Rate Constant: 

kM (Rate Constant): 9.963 /day (10 gram fish) 

kM (Rate Constant): 5.602 /day (100 gram fish) 

kM (Rate Constant): 3.15 /day (1 kg fish) 

kM (Rate Constant): 1.772 /day (10 kg fish) 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): 

Estimated Log BCF (upper trophic) = 1.479 (BCF = 30.11 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 1.479 (BAF = 30.11 L/kg wet-wt) 

Estimated Log BCF (mid trophic) = 1.610 (BCF = 40.75 L/kg wet-wt) 

Estimated Log BAF (mid trophic) = 1.611 (BAF = 40.82 L/kg wet-wt) 

Estimated Log BCF (lower trophic) = 1.650 (BCF = 44.65 L/kg wet-wt) 

Estimated Log BAF (lower trophic) = 1.662 (BAF = 45.91 L/kg wet-wt) 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): 

Estimated Log BCF (upper trophic) = 3.544 (BCF = 3502 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 4.301 (BAF = 2e+004 L/kg wet-wt) 

Volatilization From Water 

========================= 

Chemical Name: 1,8-DINITRO-PYREN 

Molecular Weight : 292.25 g/mole 

Water Solubility : ----- 

Vapor Pressure : ----- 

Henry's Law Constant: 2.03E-010 atm-m3/mole (estimated by Group SAR Method) 

RIVER LAKE 

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

Water Depth (meters): 1 1 

Wind Velocity (m/sec): 5 0.5 

Current Velocity (m/sec): 1 0.05 

HALF-LIFE (hours) : 4.931E+006 5.379E+007 

HALF-LIFE (days ) : 2.054E+005 2.241E+006 

HALF-LIFE (years) : 562.5 6136 

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility 

====================================================================== 

(using 10000 hr Bio P,A,S) 

PROPERTIES OF: 1,8-DINITRO-PYREN 

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

Molecular weight (g/mol) 292.25 

Aqueous solubility (mg/l) 0 

Vapour pressure (Pa) 0 

(atm) 0 

(mm Hg) 0 

Henry 's law constant (Atm-m3/mol) 2.03E-010 

Air-water partition coefficient 8.3021E-009 

Octanol-water partition coefficient (Kow) 37153.5 

Log Kow 4.57 

Biomass to water partition coefficient 7431.51 

Temperature [deg C] 25 

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h): 

-Primary tank 0.00 9369.60 10000.00 

-Aeration tank 0.00 9369.60 10000.00 

-Settling tank 0.00 9369.60 10000.00 

STP Overall Chemical Mass Balance: 

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

g/h mol/h percent 

Influent 1.00E+001 3.4E-002 100.00 
38

Primary sludge 3.59E+000 1.2E-002 35.92 

Waste sludge 2.32E+000 7.9E-003 23.18 

Primary volatilization 4.45E-008 1.5E-010 0.00 

Settling volatilization 1.12E-007 3.8E-010 0.00 

Aeration off gas 2.75E-007 9.4E-010 0.00 

Primary biodegradation 1.12E-002 3.8E-005 0.11 

Settling biodegradation 3.08E-003 1.1E-005 0.03 

Aeration biodegradation 4.06E-002 1.4E-004 0.41 

Final water effluent 4.03E+000 1.4E-002 40.34 

Total removal 5.97E+000 2.0E-002 59.66 

Total biodegradation 5.49E-002 1.9E-004 0.55 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,8-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 6.2e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.25e-008 mm Hg (super-cooled) 

Melting Pt : 300 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.00318 235 1000 

Water 2.86 4.32e+003 1000 

Soil 33.9 8.64e+003 1000 

Sediment 63.3 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.45e-014 6.53 2.21e-017 0.218 7.38e-019 

Water 5.73e-015 319 1.99e-014 10.6 6.64e-016 

Soil 2.78e-016 1.89e+003 0 63 0 

Sediment 2.33e-014 784 4.4e-013 26.1 1.47e-014 

Persistence Time: 2.32e+004 hr 

Reaction Time: 2.32e+004 hr 

Advection Time: 1.51e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.53e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,8-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 6.2e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.25e-008 mm Hg (super-cooled) 

Melting Pt : 300 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 
39

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0144 235 1000 

Water 1.19 4.32e+003 0 

Soil 72.5 8.64e+003 0 

Sediment 26.3 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.45e-014 6.53 2.21e-017 0.653 2.21e-018 

Water 5.26e-016 29.3 1.83e-015 2.93 1.83e-016 

Soil 1.31e-016 892 0 89.2 0 

Sediment 2.14e-015 72 4.04e-014 7.2 4.04e-015 

Persistence Time: 1.53e+004 hr 

Reaction Time: 1.53e+004 hr 

Advection Time: 3.63e+020 hr 

Percent Reacted: 100 

Percent Advected: 4.22e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,8-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 6.2e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.25e-008 mm Hg (super-cooled) 

Melting Pt : 300 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.65e-008 235 0 

Water 4.33 4.32e+003 1000 

Soil 8.29e-005 8.64e+003 0 

Sediment 95.7 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2e-019 2.03e-005 6.87e-023 2.03e-006 6.87e-024 

Water 5.19e-015 289 1.8e-014 28.9 1.8e-015 

Soil 4.07e-022 0.00277 0 0.000277 0 

Sediment 2.11e-014 711 3.99e-013 71.1 3.99e-014 

Persistence Time: 4.17e+004 hr 

Reaction Time: 4.17e+004 hr 

Advection Time: 1e+020 hr 

Percent Reacted: 100 

Percent Advected: 4.17e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 
40

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,8-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 6.2e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.25e-008 mm Hg (super-cooled) 

Melting Pt : 300 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.4e-008 235 0 

Water 0.0316 4.32e+003 0 

Soil 99.3 8.64e+003 1000 

Sediment 0.698 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 5.11e-020 5.17e-006 1.75e-023 5.17e-007 1.75e-024 

Water 1.14e-017 0.635 3.96e-017 0.0635 3.96e-018 

Soil 1.47e-016 998 0 99.8 0 

Sediment 4.63e-017 1.56 8.74e-016 0.156 8.74e-017 

Persistence Time: 1.25e+004 hr 

Reaction Time: 1.25e+004 hr 

Advection Time: 1.37e+022 hr 

Percent Reacted: 100 

Percent Advected: 9.14e-017 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,8-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 6.2e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.25e-008 mm Hg (super-cooled) 

Melting Pt : 300 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.00388 235 1000 

Water 3.48 4.32e+003 1000 

Soil 19.5 8.64e+003 0 

Sediment 77 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.45e-014 6.53 2.21e-017 0.326 1.11e-018 
41

Water 5.72e-015 319 1.99e-014 15.9 9.93e-016 

Soil 1.31e-016 892 0 44.6 0 

Sediment 2.33e-014 783 4.39e-013 39.1 2.2e-014 

Persistence Time: 2.85e+004 hr 

Reaction Time: 2.85e+004 hr 

Advection Time: 1.24e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.29e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,8-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 

Vapor Press : 6.2e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.25e-008 mm Hg (super-cooled) 

Melting Pt : 300 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.00794 235 1000 

Water 0.67 4.32e+003 0 

Soil 84.5 8.64e+003 1000 

Sediment 14.8 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 6.45e-014 6.53 2.21e-017 0.326 1.11e-018 

Water 5.37e-016 30 1.87e-015 1.5 9.34e-017 

Soil 2.78e-016 1.89e+003 0 94.5 0 

Sediment 2.19e-015 73.5 4.13e-014 3.68 2.06e-015 

Persistence Time: 1.39e+004 hr 

Reaction Time: 1.39e+004 hr 

Advection Time: 6.46e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.16e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 1,8-DINITRO-PYREN 

Molecular Wt: 292.25 

Henry's LC : 2.03e-010 atm-m3/mole (Henrywin program) 
42

Vapor Press : 6.2e-011 mm Hg (Mpbpwin program) 

Liquid VP : 3.25e-008 mm Hg (super-cooled) 

Melting Pt : 300 deg C (user-entered) 

Log Kow : 4.57 (Kowwin program) 

Soil Koc : 1.37e+005 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.59e-008 235 0 

Water 3.34 4.32e+003 1000 

Soil 23 8.64e+003 1000 

Sediment 73.7 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.52e-019 2.54e-005 8.63e-023 1.27e-006 4.31e-024 

Water 5.2e-015 290 1.81e-014 14.5 9.04e-016 

Soil 1.47e-016 998 0 49.9 0 

Sediment 2.12e-014 712 4e-013 35.6 2e-014 

Persistence Time: 2.71e+004 hr 

Reaction Time: 2.71e+004 hr 

Advection Time: 1.3e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.09e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 235 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

....
43

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

------------------------------ EPI SUMMARY (v4.00) -------------------------- 

Physical Property Inputs: 

Log Kow (octanol-water): ------ 

Boiling Point (deg C) : ------ 

Melting Point (deg C) : 191.00 

Vapor Pressure (mm Hg) : ------ 

Water Solubility (mg/L): ------ 

Henry LC (atm-m3/mole) : ------ 

KOWWIN Program (v1.67) Results: 

=============================== 

Log Kow(version 1.67 estimate): 4.75 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 16 | Aromatic Carbon | 0.2940 | 4.7040 

Frag | 1 | -NO2 [nitro, aromatic attach] |-0.1823 | -0.1823 

Const | | Equation Constant | | 0.2290 

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

Log Kow = 4.7507 

MPBPVP (v1.43) Program Results: 

=============================== 

Experimental Database Structure Match: no data 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

------------------------ SUMMARY MPBVP v1.43 -------------------- 

Boiling Point: 427.54 deg C (Adapted Stein and Brown Method) 

Melting Point: 308.89 deg C (Adapted Joback Method) 

Melting Point: 135.98 deg C (Gold and Ogle Method) 

Mean Melt Pt : 222.43 deg C (Joback; Gold,Ogle Methods) 

Selected MP: 170.56 deg C (Weighted Value) 

Vapor Pressure Estimations (25 deg C): 

(Using BP: 427.54 deg C (estimated)) 

(Using MP: 191.00 deg C (user entered)) 

VP: 3.84E-009 mm Hg (Antoine Method) 

: 5.11E-007 Pa (Antoine Method) 

VP: 3.21E-008 mm Hg (Modified Grain Method) 

: 4.27E-006 Pa (Modified Grain Method) 

VP: 8.36E-008 mm Hg (Mackay Method) 

: 1.11E-005 Pa (Mackay Method) 

Selected VP: 3.21E-008 mm Hg (Modified Grain Method) 

: 4.27E-006 Pa (Modified Grain Method) 

Subcooled liquid VP: 1.76E-006 mm Hg (25 deg C, Mod-Grain method) 

: 0.000235 Pa (25 deg C, Mod-Grain method) 

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

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE 

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

Group | 1 | -NO2 (nitro) | 113.99 | 113.99 

Group | 9 | CH (aromatic) | 28.53 | 256.77 
44

Group | 1 | -C (aromatic) | 30.76 | 30.76 

Group | 6 | C (3a aromatic) | 45.46 | 272.76 

* | | Equation Constant | | 198.18 

=============+====================+==========+========= 

RESULT-uncorr| BOILING POINT in deg Kelvin | 872.46 

RESULT- corr | BOILING POINT in deg Kelvin | 700.70 

| BOILING POINT in deg C | 427.54 

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

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

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE 

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

Group | 1 | -NO2 (nitro) | 127.24 | 127.24 

Group | 9 | CH (aromatic) | 8.13 | 73.17 

Group | 1 | -C (aromatic) | 37.02 | 37.02 

Group | 6 | C (3a aromatic) | 37.02 | 222.12 

* | | Equation Constant | | 122.50 

=============+====================+==========+========= 

RESULT | MELTING POINT in deg Kelvin | 582.05 

| MELTING POINT in deg C | 308.89 

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

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

======================================== 

Water Sol: 0.05211 mg/L 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

---------------------------------- WSKOW v1.41 Results ------------------------ 

Log Kow (estimated) : 4.75 

Log Kow (experimental): not available from database 

Log Kow used by Water solubility estimates: 4.75 

Equation Used to Make Water Sol estimate: 

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction 

Melting Pt (Tm) = 191.00 deg C (Use Tm = 25 for all liquids) 

Correction(s): Value 

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

Nitro (-NO2) -0.505 

Log Water Solubility (in moles/L) : -6.676 

Water Solubility at 25 deg C (mg/L): 0.05211 

WATERNT Program (v1.01) Results: 

=============================== 

Water Sol (v1.01 est): 0.044505 mg/L 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

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

TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 9 | Aromatic Carbon (C-H type) |-0.3359 | -3.0228 

Frag | 1 | -NO2 [nitro, aromatic attach] |-0.1915 | -0.1915 

Frag | 7 | Aromatic Carbon (C-substituent type) |-0.5400 | -3.7797 

Const | | Equation Constant | | 0.2492 

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

Log Water Sol (moles/L) at 25 dec C = -6.7447 
45

Water Solubility (mg/L) at 25 dec C = 0.044505 

ECOSAR Program (v1.00) Results: 

============================== 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

Log Kow: 4.75 (KowWin estimate) 

Melt Pt: 191.00 deg C 

Wat Sol: 0.05211 mg/L (WskowWin estimate) 

ECOSAR v1.00 Class(es) Found 

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

Neutral Organics 

Predicted 

ECOSAR Class Organism Duration End Pt mg/L (ppm) 

=========================== ================== ======== ====== ========== 

Neutral Organics : Fish 96-hr LC50 0.724 * 

Neutral Organics : Fish 14-day LC50 0.765 * 

Neutral Organics : Daphnid 48-hr LC50 0.613 * 

Neutral Organics : Green Algae 96-hr EC50 0.961 * 

Neutral Organics : Fish 30-day ChV 0.091 * 

Neutral Organics : Daphnid ChV 0.110 * 

Neutral Organics : Green Algae ChV 0.581 * 

Neutral Organics : Fish (SW) 96-hr LC50 0.817 * 

Neutral Organics : Mysid Shrimp 96-hr LC50 0.101 * 

Neutral Organics : Fish (SW) ChV 0.512 * 

Neutral Organics : Mysid Shrimp (SW) ChV 0.004 

Neutral Organics : Earthworm 14-day LC50 222.894 * 

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

enough to measure this predicted effect. 

Neutral Organics: 

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

For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater 

than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater 

than 6.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

For Green Algae Acute Toxicity Values: If the log Kow of the chemical is 

greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted for these endpoints. 

For All Chronic Toxicity Values: If the log Kow of the chemical is greater 

than 8.0, or if the compound is solid and the ChV exceeds the water solubility 

by 10X, no effects at saturation are predicted for these endpoints. 

ECOSAR v1.00 SAR Limitations: 

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

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 
46

HENRYWIN (v3.20) Program Results: 

============================= 

Bond Est : 3.27E-008 atm-m3/mole (3.32E-003 Pa-m3/mole) 

Group Est: 2.45E-008 atm-m3/mole (2.48E-003 Pa-m3/mole) 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

--------------------------- HENRYWIN v3.20 Results -------------------------- 

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

HYDROGEN | 9 Hydrogen to Carbon (aromatic) Bonds | | -1.3886 

FRAGMENT | 19 Car-Car | | 5.0123 

FRAGMENT | 1 Car-NO2 | | 2.2496 

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 5.873 

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

HENRYs LAW CONSTANT at 25 deg C = 3.27E-008 atm-m3/mole 

= 1.34E-006 unitless 

= 3.32E-003 Pa-m3/mole 

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE 

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

| 9 Car-H (Car)(Car) | | 0.99 

| 6 Car (Car)(Car)(Car) fused | | 2.82 

| 1 Car (Car)(Car)(NO2) | | 2.19 

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 6.00 

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

HENRYs LAW CONSTANT at 25 deg C = 2.45E-008 atm-m3/mole 

= 1.00E-006 unitless 

= 2.48E-003 Pa-m3/mole 

For Henry LC Comparison Purposes: 

Exper Database: none available 

User-Entered Henry LC: not entered 

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]: 

HLC: 2.004E-007 atm-m3/mole (2.031E-002 Pa-m3/mole) 

VP: 3.21E-008 mm Hg (source: MPBPVP) 

WS: 0.0521 mg/L (source: WSKOWWIN) 

Log Octanol-Air (KOAWIN v1.10) Results: 

====================================== 

Log Koa: 10.624 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

--------------------------- KOAWIN v1.10 Results -------------------------- 

Log Koa (octanol/air) estimate: 10.624 

Koa (octanol/air) estimate: 4.206e+010 

Using: 

Log Kow: 4.75 (KowWin est) 

HenryLC: 3.27e-008 atm-m3/mole (HenryWin est) 

Log Kaw: -5.874 (air/water part.coef.) 

LogKow : ---- (exp database) 

LogKow : 4.75 (KowWin estimate) 

Henry LC: --- atm-m3/mole(exp database) 

Henry LC: 3.27e-008 atm-m3/mole (HenryWin bond estimate) 
47

Log Koa (octanol/air) estimate: 10.624 (from KowWin/HenryWin) 

BIOWIN (v4.10) Program Results: 

============================== 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

--------------------------- BIOWIN v4.10 Results ---------------------------- 

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant 

Biowin4 (Primary Biodegradation Timeframe): Weeks-Months 

Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast 

Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast 

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast 

Ready Biodegradability Prediction: NO 

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

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.3050 | -0.3050 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.6573 | -0.6573 

MolWt| * | Molecular Weight Parameter | | -0.1177 

Const| * | Equation Constant | | 0.7475 

============+============================================+=========+========= 

RESULT | Biowin1 (Linear Biodeg Probability) | | -0.3325 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -2.5086 | -2.5086 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)|-10.1644 |-10.1644 

MolWt| * | Molecular Weight Parameter | | -3.5110 

============+============================================+=========+========= 

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0000 

============+============================================+=========+========= 

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 | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.1696 | -0.1696 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7993 | -0.7993 

MolWt| * | Molecular Weight Parameter | | -0.5464 

Const| * | Equation Constant | | 3.1992 

============+============================================+=========+========= 

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 1.6838 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.1084 | -0.1084 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| -0.7022 | -0.7022 

MolWt| * | Molecular Weight Parameter | | -0.3567 

Const| * | Equation Constant | | 3.8477 

============+============================================+=========+========= 

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 2.6804 

============+============================================+=========+========= 

Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks 

(Primary & Ultimate) 2.00 -> months 1.00 -> longer 
48

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

TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.1876 | -0.1876 

Frag | 9 | Aromatic-H | 0.0082 | 0.0740 

MolWt| * | Molecular Weight Parameter | | -0.7356 

Const| * | Equation Constant | | 0.7121 

============+============================================+=========+========= 

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | -0.1371 

============+============================================+=========+========= 

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

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -2.4035 | -2.4035 

Frag | 9 | Aromatic-H | 0.1201 | 1.0813 

MolWt| * | Molecular Weight Parameter | | -7.1379 

============+============================================+=========+========= 

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0026 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable 

A Probability Less Than 0.5 indicates --> NOT Readily Degradable 

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

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.2141 | -0.2141 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.0000 | 0.0000 

Frag | 9 | Aromatic-H | -0.0954 | -0.8589 

Const| * | Equation Constant | | 0.8361 

============+============================================+=========+========= 

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.2369 

============+============================================+=========+========= 

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast 

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast 

Ready Biodegradability Prediction: (YES or NO) 

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

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey 

model) result is "weeks" or faster (i.e. "days", "days to weeks", or 

"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then 

the prediction is YES (readily biodegradable). If this condition is not 

satisfied, the prediction is NO (not readily biodegradable). This method 

is based on application of Bayesian analysis to ready biodegradation data 

(see Help). Biowin5 and 6 also predict ready biodegradability, but for 

degradation in the OECD301C test only; using data from the Chemicals 

Evaluation and Research Institute Japan (CERIJ) database. 

BioHCwin (v1.01) Program Results: 

============================== 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

-------------------------- BioHCwin v1.01 Results --------------------------- 

NO Estimate Possible ... Structure NOT a Hydrocarbon 

(Contains atoms other than C, H or S (-S-)) 

AEROWIN Program (v1.00) Results: 

=============================== 
49

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: 

Vapor pressure (liquid/subcooled): 0.000235 Pa (1.76E-006 mm Hg) 

Log Koa (Koawin est ): 10.624 

Kp (particle/gas partition coef. (m3/ug)): 

Mackay model : 0.0128 

Octanol/air (Koa) model: 0.0103 

Fraction sorbed to airborne particulates (phi): 

Junge-Pankow model : 0.316 

Mackay model : 0.506 

Octanol/air (Koa) model: 0.452 

AOP Program (v1.92) Results: 

=========================== 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) -------- 

Hydrogen Abstraction = 0.0000 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 Fused Rings = 6.2490 E-12 cm3/molecule-sec 

OVERALL OH Rate Constant = 6.2490 E-12 cm3/molecule-sec 

HALF-LIFE = 1.712 Days (12-hr day; 1.5E6 OH/cm3) 

HALF-LIFE = 20.540 Hrs 

........................ ** Designates Estimation(s) Using ASSUMED Value(s) 

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------- 

****** NO OZONE REACTION ESTIMATION ****** 

(ONLY Olefins and Acetylenes are Estimated) 

Experimental Database: NO Structure Matches 

Fraction sorbed to airborne particulates (phi): 

0.411 (Junge-Pankow, Mackay avg) 

0.452 (Koa method) 

Note: the sorbed fraction may be resistant to atmospheric oxidation 

KOCWIN Program (v2.00) Results: 

============================== 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

--------------------------- KOCWIN v2.00 Results --------------------------- 

Koc Estimate from MCI: 

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

First Order Molecular Connectivity Index ........... : 9.254 

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.4239 

Fragment Correction(s): 

1 Nitro (-NO2) ......................... : -0.4889 

Corrected Log Koc .................................. : 4.9350 

Estimated Koc: 8.611e+004 L/kg <=========== 

Koc Estimate from Log Kow: 

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

Log Kow (Kowwin estimate) ......................... : 4.75 

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5525 

Fragment Correction(s): 

1 Nitro (-NO2) ......................... : 0.2191 

Corrected Log Koc .................................. : 3.7715 
50

Estimated Koc: 5909 L/kg <=========== 

HYDROWIN Program (v2.00) Results: 

================================ 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

--------------------------- HYDROWIN v2.00 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), 

Specific Alkyl Halides & Phosphorus Esters can be estimated!! 

When present, various hydrolyzable compound-types will be identified. 

For more information, (Click OVERVIEW in Help or see the User's Guide) 

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

BCFBAF Program (v3.00) Results: 

============================== 

SMILES : N(=O)(=O)c1cc4cccc3c4c2c(cc3)cccc12 

CHEM : 4-NITROPYRENE 

MOL FOR: C16 H9 N1 O2 

MOL WT : 247.26 

--------------------------------- BCFBAF v3.00 -------------------------------- 

Summary Results: 

Log BCF (regression-based estimate): 2.80 (BCF = 633 L/kg wet-wt) 

Biotransformation Half-Life (days) : 0.2 (normalized to 10 g fish) 

Log BAF (Arnot-Gobas upper trophic): 1.92 (BAF = 84.1 L/kg wet-wt) 

Log Kow (experimental): not available from database 

Log Kow used by BCF estimates: 4.75 

Equation Used to Make BCF estimate: 

Log BCF = 0.6598 log Kow - 0.333 + Correction 

Correction(s): Value 

No Applicable Correction Factors 

Estimated Log BCF = 2.802 (BCF = 633.2 L/kg wet-wt) 

=========================================================== 

Whole Body Primary Biotransformation Rate Estimate for Fish: 

=========================================================== 

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

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

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

Frag | 1 | Aromatic nitro [-NO2] | -0.0218 | -0.0218 

Frag | 1 | Polyaromatic hydrocarbon (4 or more rings)| 0.4616 | 0.4616 

Frag | 9 | Aromatic-H | 0.2664 | 2.3974 

Frag | 4 | Number of fused 6-carbon aromatic rings | -0.5779 | -2.3114 

Frag | 1 | Four or more fused aromatic rings | -0.5128 | -0.5128 

L Kow| * | Log Kow = 4.75 (KowWin estimate) | 0.3073 | 1.4601 

MolWt| * | Molecular Weight Parameter | | -0.6340 

Const| * | Equation Constant | | -1.5058 

============+============================================+=========+========= 

RESULT | LOG Bio Half-Life (days) | | -0.6980 

RESULT | Bio Half-Life (days) | | 0.2005 

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | 

============+============================================+=========+========= 
51

Biotransformation Rate Constant: 

kM (Rate Constant): 3.458 /day (10 gram fish) 

kM (Rate Constant): 1.945 /day (100 gram fish) 

kM (Rate Constant): 1.093 /day (1 kg fish) 

kM (Rate Constant): 0.6149 /day (10 kg fish) 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): 

Estimated Log BCF (upper trophic) = 1.925 (BCF = 84.11 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 1.925 (BAF = 84.12 L/kg wet-wt) 

Estimated Log BCF (mid trophic) = 2.055 (BCF = 113.5 L/kg wet-wt) 

Estimated Log BAF (mid trophic) = 2.058 (BAF = 114.4 L/kg wet-wt) 

Estimated Log BCF (lower trophic) = 2.094 (BCF = 124.1 L/kg wet-wt) 

Estimated Log BAF (lower trophic) = 2.125 (BAF = 133.2 L/kg wet-wt) 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): 

Estimated Log BCF (upper trophic) = 3.701 (BCF = 5023 L/kg wet-wt) 

Estimated Log BAF (upper trophic) = 4.613 (BAF = 4.098e+004 L/kg wet-wt) 

Volatilization From Water 

========================= 

Chemical Name: 4-NITROPYRENE 

Molecular Weight : 247.26 g/mole 

Water Solubility : ----- 

Vapor Pressure : ----- 

Henry's Law Constant: 2.45E-008 atm-m3/mole (estimated by Group SAR Method) 

RIVER LAKE 

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

Water Depth (meters): 1 1 

Wind Velocity (m/sec): 5 0.5 

Current Velocity (m/sec): 1 0.05 

HALF-LIFE (hours) : 3.758E+004 4.101E+005 

HALF-LIFE (days ) : 1566 1.709E+004 

HALF-LIFE (years) : 4.287 46.78 

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility 

====================================================================== 

(using 10000 hr Bio P,A,S) 

PROPERTIES OF: 4-NITROPYRENE 

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

Molecular weight (g/mol) 247.26 

Aqueous solubility (mg/l) 0 

Vapour pressure (Pa) 0 

(atm) 0 

(mm Hg) 0 

Henry 's law constant (Atm-m3/mol) 2.45E-008 

Air-water partition coefficient 1.00198E-006 

Octanol-water partition coefficient (Kow) 56234.1 

Log Kow 4.75 

Biomass to water partition coefficient 11247.6 

Temperature [deg C] 25 

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h): 

-Primary tank 0.00 9574.38 10000.00 

-Aeration tank 0.00 9574.38 10000.00 

-Settling tank 0.00 9574.38 10000.00 

STP Overall Chemical Mass Balance: 

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

g/h mol/h percent 

Influent 1.00E+001 4.0E-002 100.00 
52

Primary sludge 4.16E+000 1.7E-002 41.56 

Waste sludge 2.61E+000 1.1E-002 26.06 

Primary volatilization 4.11E-006 1.7E-008 0.00 

Settling volatilization 1.01E-005 4.1E-008 0.00 

Aeration off gas 2.48E-005 1.0E-007 0.00 

Primary biodegradation 1.27E-002 5.1E-005 0.13 

Settling biodegradation 3.42E-003 1.4E-005 0.03 

Aeration biodegradation 4.50E-002 1.8E-004 0.45 

Final water effluent 3.18E+000 1.3E-002 31.77 

Total removal 6.82E+000 2.8E-002 68.23 

Total biodegradation 6.11E-002 2.5E-004 0.61 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 4-NITROPYRENE 

Molecular Wt: 247.26 

Henry's LC : 2.45e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 3.21e-008 mm Hg (Mpbpwin program) 

Liquid VP : 1.41e-006 mm Hg (super-cooled) 

Melting Pt : 191 deg C (user-entered) 

Log Kow : 4.75 (Kowwin program) 

Soil Koc : 8.61e+004 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0155 21 1000 

Water 4.22 4.32e+003 1000 

Soil 33.6 8.64e+003 1000 

Sediment 62.2 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 5.6e-012 307 9.3e-017 10.2 3.1e-018 

Water 1.11e-012 407 2.54e-014 13.6 8.46e-016 

Soil 5.38e-014 1.62e+003 0 54 0 

Sediment 4.48e-012 667 3.74e-013 22.2 1.25e-014 

Persistence Time: 2e+004 hr 

Reaction Time: 2e+004 hr 

Advection Time: 1.51e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.33e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 4-NITROPYRENE 

Molecular Wt: 247.26 

Henry's LC : 2.45e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 3.21e-008 mm Hg (Mpbpwin program) 

Liquid VP : 1.41e-006 mm Hg (super-cooled) 

Melting Pt : 191 deg C (user-entered) 

Log Kow : 4.75 (Kowwin program) 

Soil Koc : 8.61e+004 (KOCWIN MCI method) 
53

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0891 21 1000 

Water 1.63 4.32e+003 0 

Soil 74.3 8.64e+003 0 

Sediment 24 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 5.6e-012 307 9.29e-017 30.7 9.29e-018 

Water 7.44e-014 27.3 1.7e-015 2.73 1.7e-016 

Soil 2.06e-014 622 0 62.2 0 

Sediment 3e-013 44.6 2.5e-014 4.46 2.5e-015 

Persistence Time: 1.04e+004 hr 

Reaction Time: 1.04e+004 hr 

Advection Time: 3.89e+020 hr 

Percent Reacted: 100 

Percent Advected: 2.68e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 4-NITROPYRENE 

Molecular Wt: 247.26 

Henry's LC : 2.45e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 3.21e-008 mm Hg (Mpbpwin program) 

Liquid VP : 1.41e-006 mm Hg (super-cooled) 

Melting Pt : 191 deg C (user-entered) 

Log Kow : 4.75 (Kowwin program) 

Soil Koc : 8.61e+004 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.31e-005 21 0 

Water 6.36 4.32e+003 1000 

Soil 0.0109 8.64e+003 0 

Sediment 93.6 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 2.93e-015 0.16 4.86e-020 0.016 4.86e-021 

Water 1.03e-012 379 2.36e-014 37.9 2.36e-015 

Soil 1.08e-017 0.325 0 0.0325 0 

Sediment 4.17e-012 620 3.48e-013 62 3.48e-014 

Persistence Time: 3.72e+004 hr 

Reaction Time: 3.72e+004 hr 

Advection Time: 1e+020 hr 

Percent Reacted: 100 

Percent Advected: 3.72e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 
54

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 4-NITROPYRENE 

Molecular Wt: 247.26 

Henry's LC : 2.45e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 3.21e-008 mm Hg (Mpbpwin program) 

Liquid VP : 1.41e-006 mm Hg (super-cooled) 

Melting Pt : 191 deg C (user-entered) 

Log Kow : 4.75 (Kowwin program) 

Soil Koc : 8.61e+004 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 7.55e-006 21 0 

Water 0.0519 4.32e+003 0 

Soil 99.2 8.64e+003 1000 

Sediment 0.765 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 5.71e-016 0.0313 9.47e-021 0.00313 9.47e-022 

Water 2.85e-015 1.04 6.51e-017 0.104 6.51e-018 

Soil 3.31e-014 997 0 99.7 0 

Sediment 1.15e-014 1.71 9.59e-016 0.171 9.59e-017 

Persistence Time: 1.25e+004 hr 

Reaction Time: 1.25e+004 hr 

Advection Time: 1.22e+022 hr 

Percent Reacted: 100 

Percent Advected: 1.02e-016 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 4-NITROPYRENE 

Molecular Wt: 247.26 

Henry's LC : 2.45e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 3.21e-008 mm Hg (Mpbpwin program) 

Liquid VP : 1.41e-006 mm Hg (super-cooled) 

Melting Pt : 191 deg C (user-entered) 

Log Kow : 4.75 (Kowwin program) 

Soil Koc : 8.61e+004 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0195 21 1000 

Water 5.32 4.32e+003 1000 

Soil 16.3 8.64e+003 0 

Sediment 78.4 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 5.6e-012 307 9.29e-017 15.3 4.65e-018 

Water 1.11e-012 406 2.53e-014 20.3 1.27e-015 
55

Soil 2.06e-014 622 0 31.1 0 

Sediment 4.47e-012 665 3.73e-013 33.3 1.87e-014 

Persistence Time: 2.38e+004 hr 

Reaction Time: 2.38e+004 hr 

Advection Time: 1.19e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.99e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 4-NITROPYRENE 

Molecular Wt: 247.26 

Henry's LC : 2.45e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 3.21e-008 mm Hg (Mpbpwin program) 

Liquid VP : 1.41e-006 mm Hg (super-cooled) 

Melting Pt : 191 deg C (user-entered) 

Log Kow : 4.75 (Kowwin program) 

Soil Koc : 8.61e+004 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 0.0405 21 1000 

Water 0.768 4.32e+003 0 

Soil 87.9 8.64e+003 1000 

Sediment 11.3 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 5.6e-012 307 9.29e-017 15.3 4.65e-018 

Water 7.72e-014 28.3 1.76e-015 1.42 8.82e-017 

Soil 5.37e-014 1.62e+003 0 80.9 0 

Sediment 3.11e-013 46.3 2.6e-014 2.32 1.3e-015 

Persistence Time: 1.15e+004 hr 

Reaction Time: 1.15e+004 hr 

Advection Time: 8.25e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.39e-015 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

Level III Fugacity Model (Full-Output): 

======================================= 

Chem Name : 4-NITROPYRENE 

Molecular Wt: 247.26 

Henry's LC : 2.45e-008 atm-m3/mole (Henrywin program) 

Vapor Press : 3.21e-008 mm Hg (Mpbpwin program) 
56

Liquid VP : 1.41e-006 mm Hg (super-cooled) 

Melting Pt : 191 deg C (user-entered) 

Log Kow : 4.75 (Kowwin program) 

Soil Koc : 8.61e+004 (KOCWIN MCI method) 

Mass Amount Half-Life Emissions 

(percent) (hr) (kg/hr) 

Air 1.17e-005 21 0 

Water 4.77 4.32e+003 1000 

Soil 25 8.64e+003 1000 

Sediment 70.2 3.89e+004 0 

Fugacity Reaction Advection Reaction Advection 

(atm) (kg/hr) (kg/hr) (percent) (percent) 

Air 3.5e-015 0.192 5.81e-020 0.00958 2.9e-021 

Water 1.04e-012 380 2.37e-014 19 1.18e-015 

Soil 3.31e-014 998 0 49.9 0 

Sediment 4.18e-012 622 3.49e-013 31.1 1.75e-014 

Persistence Time: 2.49e+004 hr 

Reaction Time: 2.49e+004 hr 

Advection Time: 1.33e+020 hr 

Percent Reacted: 100 

Percent Advected: 1.86e-014 

Half-Lives (hr), (based upon user-entry): 

Air: 21 

Water: 4320 

Soil: 8640 

Sediment: 3.888e+004 

Advection Times (hr): 

Air: 1e+020 

Water: 1e+020 

Sediment: 1e+020 

....