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CAS Num: 000116-66-5
SMILES : N(=O)(=O)c(c(c(N(=O)(=O))c(c1C(C2)(C)C)C2(C)C)C)c1
CHEM : 1H-Indene, 2,3-dihydro-1,1,3,3,5-pentamethyl-4,6-dinitro-
MOL FOR: C14 H18 N2 O4
MOL WT : 278.31
------------------------------ 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) = 5.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 377.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.49E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000332 (Modified Grain method)
MP (exp database): 132.5 deg C
Subcooled liquid VP: 2.98E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00398 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1661
log Kow used: 5.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15248 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-007 atm-m3/mole (2.08E-002 Pa-m3/mole)
Group Method: 1.54E-007 atm-m3/mole (1.56E-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: 5.490E-006 atm-m3/mole (5.562E-001 Pa-m3/mole)
VP: 2.49E-006 mm Hg (source: MPBPVP)
WS: 0.166 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.39 (KowWin est)
Log Kaw used: -5.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3082
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7459 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8540 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2847
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1660
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): 0.00397 Pa (2.98E-005 mm Hg)
Log Koa (Koawin est ): 10.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000755
Octanol/air (Koa) model: 0.00719
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0265
Mackay model : 0.057
Octanol/air (Koa) model: 0.365
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.7577 E-12 cm3/molecule-sec
Half-Life = 6.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 73.022 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0418 (Junge-Pankow, Mackay avg)
0.365 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.029E+004 L/kg (MCI method)
Log Koc: 4.307 (MCI method)
Koc : 2.211E+004 L/kg (Kow method)
Log Koc: 4.345 (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 = 3.224 (BCF = 1675 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1849 days (HL = 0.6532 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.417 (BCF = 261.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.420 (BAF = 262.8)
log Kow used: 5.39 (estimated)
Volatilization from Water:
Henry LC: 1.54E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6344 hours (264.3 days)
Half-Life from Model Lake : 6.935E+004 hours (2890 days)
Removal In Wastewater Treatment:
Total removal: 86.73 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 85.99 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 0.145 146 1000
Water 4.04 4.32e+003 1000
Soil 86.1 8.64e+003 1000
Sediment 9.68 3.89e+004 0
Persistence Time: 7.09e+003 hr