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CAS Number: 76-06-2
SMILES : N(=O)(=O)C(CL)(CL)CL
CHEM : Methane, trichloronitro-
MOL FOR: C1 CL3 N1 O2
MOL WT : 164.38
------------------------------ 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) = 1.32
Log Kow (Exper. database match) = 2.09
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 155.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 22.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.97E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -64 deg C
BP (exp database): 112 deg C
VP (exp database): 2.38E+01 mm Hg (3.17E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 436.8
log Kow used: 2.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1620 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7822.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halo-Nitros
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-006 atm-m3/mole (1.87E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.05E-03 atm-m3/mole (2.08E+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: 1.104E-002 atm-m3/mole (1.119E+003 Pa-m3/mole)
VP: 22.3 mm Hg (source: MPBPVP)
WS: 437 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.09 (exp database)
Log Kaw used: -1.077 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1512
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1043 (months )
Biowin4 (Primary Survey Model) : 3.1553 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2940
Biowin6 (MITI Non-Linear Model): 0.0232
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4579
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): 3.17E+003 Pa (23.8 mm Hg)
Log Koa (Koawin est ): 3.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.45E-010
Octanol/air (Koa) model: 3.61E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.41E-008
Mackay model : 7.56E-008
Octanol/air (Koa) model: 2.88E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1300 E-12 cm3/molecule-sec
Half-Life = 82.277 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.49E-008 (Junge-Pankow, Mackay avg)
2.88E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.19 L/kg (MCI method)
Log Koc: 1.645 (MCI method)
Koc : 199.6 L/kg (Kow method)
Log Koc: 2.300 (Kow method)
Experimental Log Koc: 1.79 (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 = 1.046 (BCF = 11.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5324 days (HL = 0.2935 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.077 (BCF = 11.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.077 (BAF = 11.95)
log Kow used: 2.09 (expkow database)
Volatilization from Water:
Henry LC: 0.00205 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.674 hours
Half-Life from Model Lake : 125.8 hours (5.241 days)
Removal In Wastewater Treatment:
Total removal: 46.25 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.47 percent
Total to Air: 44.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 36.1 1.97e+003 1000
Water 41.1 1.44e+003 1000
Soil 22.6 2.88e+003 1000
Sediment 0.169 1.3e+004 0
Persistence Time: 227 hr