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CAS Number: 522-51-0
SMILES : c12n(CCCCCCCCCCn3(CL)c4ccccc4c(N)cc3C)(CL)c(C)cc(N)c1cccc2
CHEM :
MOL FOR: C30 H40 CL2 N4
MOL WT : 527.59
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 680.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 297.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.16E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.88E-014 (Modified Grain method)
MP (exp database): 326 dec deg C
Subcooled liquid VP: 5.44E-013 mm Hg (25 deg C, Mod-Grain method)
: 7.25E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007969
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.037018 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.70E-021 atm-m3/mole (5.78E-016 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: 1.882E-014 atm-m3/mole (1.907E-009 Pa-m3/mole)
VP: 2.16E-016 mm Hg (source: MPBPVP)
WS: 0.00797 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -18.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.923
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1382
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6137 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7327 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5135
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1575
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): 7.25E-011 Pa (5.44E-013 mm Hg)
Log Koa (Koawin est ): 22.923
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E+004
Octanol/air (Koa) model: 2.06E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 233.8740 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.008E+009 L/kg (MCI method)
Log Koc: 9.603 (MCI method)
Koc : 5283 L/kg (Kow method)
Log Koc: 3.723 (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) = -1.3725 days (HL = 0.04241 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.272 (BCF = 18.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.272 (BAF = 18.72)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 5.7E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.359E+017 hours (9.831E+015 days)
Half-Life from Model Lake : 2.574E+018 hours (1.072E+017 days)
Removal In Wastewater Treatment:
Total removal: 44.73 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.29 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 4.36e-008 1.1 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr