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CAS Number: 522-51-0

SMILES : c12n(CCCCCCCCCCn3(CL)c4ccccc4c(N)cc3C)(CL)c(C)cc(N)c1cccc2


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

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