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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