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CAS Num: 000081-14-1
SMILES : O=C(c(c(c(N(=O)(=O))c(c1N(=O)(=O))C(C)(C)C)C)c1C)C
CHEM : Ethanone, 1- 4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl -
MOL FOR: C14 H18 N2 O5
MOL WT : 294.31
------------------------------ 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) = 4.31
Log Kow (Exper. database match) = 4.60
Exper. Ref: SIMONICH,SL ET AL. (2000)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 401.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.84E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.78E-005 (Modified Grain method)
MP (exp database): 135.5 deg C
VP (exp database): 4.00E-05 mm Hg (5.33E-003 Pa) at 0 deg C
Subcooled liquid VP: 7.54E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00101 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6365
log Kow used: 4.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9 mg/L ( deg C)
Exper. Ref: SIMONICH,SL ET AL. (2000)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8966 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.80E-010 atm-m3/mole (4.87E-005 Pa-m3/mole)
Group Method: 1.90E-009 atm-m3/mole (1.92E-004 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: 3.553E-007 atm-m3/mole (3.600E-002 Pa-m3/mole)
VP: 5.84E-007 mm Hg (source: MPBPVP)
WS: 0.636 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (exp database)
Log Kaw used: -7.707 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.307
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0704
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8253 (months )
Biowin4 (Primary Survey Model) : 2.8936 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2687
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3800
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): 0.00101 Pa (7.54E-006 mm Hg)
Log Koa (Koawin est ): 12.307
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00298
Octanol/air (Koa) model: 0.498
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0973
Mackay model : 0.193
Octanol/air (Koa) model: 0.976
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2927 E-12 cm3/molecule-sec
Half-Life = 8.274 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 99.289 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.145 (Junge-Pankow, Mackay avg)
0.976 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2495 L/kg (MCI method)
Log Koc: 3.397 (MCI method)
Koc : 1.268E+004 L/kg (Kow method)
Log Koc: 4.103 (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 = 2.117 (BCF = 130.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6655 days (HL = 0.216 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.955 (BCF = 90.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.955 (BAF = 90.16)
log Kow used: 4.60 (expkow database)
Volatilization from Water:
Henry LC: 1.9E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.286E+005 hours (2.203E+004 days)
Half-Life from Model Lake : 5.767E+006 hours (2.403E+005 days)
Removal In Wastewater Treatment:
Total removal: 61.17 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.61 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00953 199 1000
Water 8.8 1.44e+003 1000
Soil 89.6 2.88e+003 1000
Sediment 1.55 1.3e+004 0
Persistence Time: 2.87e+003 hr