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CAS Num: 000083-66-9
SMILES : N(=O)(=O)c(c(c(N(=O)(=O))c(OC)c1C(C)(C)C)C)c1
CHEM : Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-
MOL FOR: C12 H16 N2 O5
MOL WT : 268.27
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 367.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00175 (Modified Grain method)
MP (exp database): 85 deg C
Subcooled liquid VP: 4.94E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00658 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.107
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8768 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-008 atm-m3/mole (1.43E-003 Pa-m3/mole)
Group Method: 7.05E-007 atm-m3/mole (7.15E-002 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: 2.195E-006 atm-m3/mole (2.224E-001 Pa-m3/mole)
VP: 1.31E-005 mm Hg (source: MPBPVP)
WS: 2.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -6.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.409
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0124
Biowin2 (Non-Linear Model) : 0.0089
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9221 (months )
Biowin4 (Primary Survey Model) : 3.0991 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1470
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5338
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): 0.00659 Pa (4.94E-005 mm Hg)
Log Koa (Koawin est ): 10.409
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000455
Octanol/air (Koa) model: 0.0063
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0162
Mackay model : 0.0352
Octanol/air (Koa) model: 0.335
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.5022 E-12 cm3/molecule-sec
Half-Life = 7.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 85.442 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0257 (Junge-Pankow, Mackay avg)
0.335 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2691 L/kg (MCI method)
Log Koc: 3.430 (MCI method)
Koc : 5318 L/kg (Kow method)
Log Koc: 3.726 (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 = 2.416 (BCF = 260.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4460 days (HL = 0.3581 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.142 (BCF = 138.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.142 (BAF = 138.7)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1362 hours (56.75 days)
Half-Life from Model Lake : 1.499E+004 hours (624.8 days)
Removal In Wastewater Treatment:
Total removal: 38.39 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 37.98 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.946 171 1000
Water 12.3 1.44e+003 1000
Soil 84.4 2.88e+003 1000
Sediment 2.35 1.3e+004 0
Persistence Time: 1.92e+003 hr