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CAS Number: 74115-24-5
SMILES : CLc1ccccc1c2nnc(c3ccccc3CL)nn2
CHEM : Clofentezine
MOL FOR: C14 H8 CL2 N4
MOL WT : 303.15
------------------------------ 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) = 2.70
Log Kow (Exper. database match) = 3.10
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 468.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.94E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.25E-007 (Modified Grain method)
MP (exp database): 182 deg C
VP (exp database): 9.75E-10 mm Hg (1.30E-007 Pa) at 25 deg C
Subcooled liquid VP: 3.48E-008 mm Hg (25 deg C, exp database VP )
: 4.64E-006 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 26.5
log Kow used: 3.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6777 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-009 atm-m3/mole (1.59E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.90E-10 atm-m3/mole (3.95E-005 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: 5.931E-011 atm-m3/mole (6.009E-006 Pa-m3/mole)
VP: 3.94E-009 mm Hg (source: MPBPVP)
WS: 26.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (exp database)
Log Kaw used: -7.797 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.897
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2384
Biowin2 (Non-Linear Model) : 0.0048
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1160 (months )
Biowin4 (Primary Survey Model) : 3.0797 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1116
Biowin6 (MITI Non-Linear Model): 0.0033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7319
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): 4.64E-006 Pa (3.48E-008 mm Hg)
Log Koa (Koawin est ): 10.897
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.647
Octanol/air (Koa) model: 0.0194
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.959
Mackay model : 0.981
Octanol/air (Koa) model: 0.608
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.0989 E-12 cm3/molecule-sec
Half-Life = 5.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 61.153 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.97 (Junge-Pankow, Mackay avg)
0.608 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.021E+004 L/kg (MCI method)
Log Koc: 4.480 (MCI method)
Koc : 516.1 L/kg (Kow method)
Log Koc: 2.713 (Kow method)
Experimental Log Koc: 4.66 (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 = 1.712 (BCF = 51.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9931 days (HL = 9.842 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.116 (BCF = 130.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.118 (BAF = 131.2)
log Kow used: 3.10 (expkow database)
Volatilization from Water:
Henry LC: 3.9E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.614E+006 hours (1.089E+005 days)
Half-Life from Model Lake : 2.851E+007 hours (1.188E+006 days)
Removal In Wastewater Treatment:
Total removal: 6.64 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.50 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 0.00839 122 1000
Water 6.66 1.44e+003 1000
Soil 78.1 2.88e+003 1000
Sediment 15.2 1.3e+004 0
Persistence Time: 3.34e+003 hr