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CAS Number: 1582-09-8
SMILES : CCCN(CCC)c1c(cc(cc1N(=O)(=O))C(F)(F)F)N(=O)(=O)
CHEM : Benzenamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-
MOL FOR: C13 H16 F3 N3 O4
MOL WT : 335.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.31
Log Kow (Exper. database match) = 5.34
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0018 (Modified Grain method)
MP (exp database): 49 deg C
BP (exp database): 139-140 @ 4.2 mm Hg deg C
VP (exp database): 4.58E-05 mm Hg (6.11E-003 Pa) at 25 deg C
Subcooled liquid VP: 7.91E-005 mm Hg (25 deg C, exp database VP )
: 0.0105 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.209
log Kow used: 5.34 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.184 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 5
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.054965 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.12E-004 atm-m3/mole (2.15E+001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.03E-04 atm-m3/mole (1.04E+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: 2.850E-005 atm-m3/mole (2.887E+000 Pa-m3/mole)
VP: 1.35E-005 mm Hg (source: MPBPVP)
WS: 0.209 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.34 (exp database)
Log Kaw used: -2.376 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7478
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3513 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5848 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4783
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9129
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): 0.0105 Pa (7.91E-005 mm Hg)
Log Koa (Koawin est ): 7.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000284
Octanol/air (Koa) model: 1.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0102
Mackay model : 0.0222
Octanol/air (Koa) model: 0.00102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.0039 E-12 cm3/molecule-sec
Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.347 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0162 (Junge-Pankow, Mackay avg)
0.00102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.639E+004 L/kg (MCI method)
Log Koc: 4.215 (MCI method)
Koc : 1.786E+004 L/kg (Kow method)
Log Koc: 4.252 (Kow method)
Experimental Log Koc: 4.2 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.190 (BCF = 1550 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2507 days (HL = 0.5615 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.176 (BCF = 1501)
Log BAF Arnot-Gobas method (upper trophic) = 3.247 (BAF = 1767)
log Kow used: 5.34 (expkow database)
Volatilization from Water:
Henry LC: 0.000103 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 12.28 hours
Half-Life from Model Lake : 287.5 hours (11.98 days)
Removal In Wastewater Treatment:
Total removal: 86.03 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.85 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.134 10.7 1000
Water 3.79 4.32e+003 1000
Soil 88.8 8.64e+003 1000
Sediment 7.3 3.89e+004 0
Persistence Time: 4.59e+003 hr