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CAS Number: 569-64-2
SMILES : CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)=N(CL)(C)C)c3ccccc3
CHEM : C.I. Basic Green 4
MOL FOR: C23 H25 CL1 N2
MOL WT : 364.92
------------------------------ 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) = 0.80
Log Kow (Exper. database match) = 0.62
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 597.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 258.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.26E-011 (Modified Grain method)
Subcooled liquid VP: 8.6E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1486
log Kow used: 0.62 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4e+004 mg/L (25 deg C)
Exper. Ref: BAUGHMAN,GL ET AL. (1993)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.031235 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-014 atm-m3/mole (1.95E-009 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.916E-017 atm-m3/mole (8.021E-012 Pa-m3/mole)
VP: 2.45E-013 mm Hg (source: MPBPVP)
WS: 1.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.62 (exp database)
Log Kaw used: -12.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.723
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4966
Biowin2 (Non-Linear Model) : 0.0693
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1600 (months )
Biowin4 (Primary Survey Model) : 3.0381 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3672
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9295
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): 1.15E-008 Pa (8.6E-011 mm Hg)
Log Koa (Koawin est ): 12.723
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 262
Octanol/air (Koa) model: 1.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 440.8492 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.469 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.127 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.244E+006 L/kg (MCI method)
Log Koc: 6.095 (MCI method)
Koc : 15.95 L/kg (Kow method)
Log Koc: 1.203 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7507 days (HL = 0.1776 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.108 (BCF = 1.282)
Log BAF Arnot-Gobas method (upper trophic) = 0.108 (BAF = 1.282)
log Kow used: 0.62 (expkow database)
Volatilization from Water:
Henry LC: 1.93E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.795E+010 hours (2.415E+009 days)
Half-Life from Model Lake : 6.322E+011 hours (2.634E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.000564 0.168 1000
Water 1.65 1.44e+003 1000
Soil 40.8 2.88e+003 1000
Sediment 57.5 1.3e+004 0
Persistence Time: 5.31e+003 hr