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CAS Number: 1897-45-6
SMILES : C(#N)c(c(c(c(c1C(#N))CL)CL)CL)c1CL
CHEM : 1,3-Benzenedicarbonitrile, 2,4,5,6-tetrachloro-
MOL FOR: C8 CL4 N2
MOL WT : 265.91
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.66
Log Kow (Exper. database match) = 3.05
Exper. Ref: KRAWCHUK,BP & WEBSTER,GRB (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.29E-005 (Modified Grain method)
MP (exp database): 250 deg C
BP (exp database): 350 deg C
VP (exp database): 5.70E-07 mm Hg (7.60E-005 Pa) at 25 deg C
Subcooled liquid VP: 9.58E-005 mm Hg (25 deg C, exp database VP )
: 0.0128 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 26.01
log Kow used: 3.05 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.81 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.67934 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-007 atm-m3/mole (1.54E-002 Pa-m3/mole)
Group Method: 1.94E-007 atm-m3/mole (1.97E-002 Pa-m3/mole)
Exper Database: 2.00E-06 atm-m3/mole (2.03E-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: 6.349E-009 atm-m3/mole (6.433E-004 Pa-m3/mole)
VP: 4.72E-007 mm Hg (source: MPBPVP)
WS: 26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (exp database)
Log Kaw used: -4.087 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.137
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5053
Biowin2 (Non-Linear Model) : 0.6127
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6204 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6723 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0890
Biowin6 (MITI Non-Linear Model): 0.0038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7730
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): 0.0128 Pa (9.58E-005 mm Hg)
Log Koa (Koawin est ): 7.137
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000235
Octanol/air (Koa) model: 3.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00841
Mackay model : 0.0184
Octanol/air (Koa) model: 0.000269
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0062 E-12 cm3/molecule-sec
Half-Life = 1731.094 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0134 (Junge-Pankow, Mackay avg)
0.000269 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1041 L/kg (MCI method)
Log Koc: 3.018 (MCI method)
Koc : 3474 L/kg (Kow method)
Log Koc: 3.541 (Kow method)
Experimental Log Koc: 3.26 (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 = 1.679 (BCF = 47.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1105 days (HL = 1.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.016 (BCF = 103.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.016 (BAF = 103.7)
log Kow used: 3.05 (expkow database)
Volatilization from Water:
Henry LC: 2E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 479 hours (19.96 days)
Half-Life from Model Lake : 5363 hours (223.4 days)
Removal In Wastewater Treatment:
Total removal: 6.24 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.426 4.15e+004 1000
Water 6.57 4.32e+003 1000
Soil 92.5 8.64e+003 1000
Sediment 0.548 3.89e+004 0
Persistence Time: 5.18e+003 hr