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CAS Num: 000145-39-1

SMILES : N(=O)(=O)c(c(c(N(=O)(=O))c(c1C)C)C(C)(C)C)c1C

CHEM : Benzene, 1-(1,1-dimethylethyl)-3,4,5-trimethyl-2,6-dinitro-

MOL FOR: C13 H18 N2 O4

MOL WT : 266.30

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

Physical Property Inputs:

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

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

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

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

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

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.18

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 367.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 131.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.92E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000522 (Modified Grain method)

MP (exp database): 135.5 deg C

Subcooled liquid VP: 5.06E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00675 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.2946

log Kow used: 5.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.35227 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Dinitrobenzenes

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.91E-007 atm-m3/mole (2.95E-002 Pa-m3/mole)

Group Method: 9.96E-007 atm-m3/mole (1.01E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 4.662E-006 atm-m3/mole (4.724E-001 Pa-m3/mole)

VP: 3.92E-006 mm Hg (source: MPBPVP)

WS: 0.295 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.18 (KowWin est)

Log Kaw used: -4.925 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.105

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0092

Biowin2 (Non-Linear Model) : 0.0031

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8348 (months )

Biowin4 (Primary Survey Model) : 2.8877 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2620

Biowin6 (MITI Non-Linear Model): 0.0002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2803

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 0.00675 Pa (5.06E-005 mm Hg)

Log Koa (Koawin est ): 10.105

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

Mackay model : 0.000445

Octanol/air (Koa) model: 0.00313

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0158

Mackay model : 0.0344

Octanol/air (Koa) model: 0.2

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.4704 E-12 cm3/molecule-sec

Half-Life = 7.274 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 87.289 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0251 (Junge-Pankow, Mackay avg)

0.2 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.126E+004 L/kg (MCI method)

Log Koc: 4.051 (MCI method)

Koc : 1.692E+004 L/kg (Kow method)

Log Koc: 4.228 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.085 (BCF = 1215 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3897 days (HL = 0.4077 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.223 (BCF = 167.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.224 (BAF = 167.3)

log Kow used: 5.18 (estimated)

Volatilization from Water:

Henry LC: 9.96E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 960.9 hours (40.04 days)

Half-Life from Model Lake : 1.062E+004 hours (442.5 days)

Removal In Wastewater Treatment:

Total removal: 82.65 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 81.93 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.929 175 1000

Water 11 1.44e+003 1000

Soil 78.7 2.88e+003 1000

Sediment 9.38 1.3e+004 0

Persistence Time: 2.04e+003 hr

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