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CAS Number: 101-14-4
SMILES : Nc(c(cc(c1)Cc(ccc(N)c2CL)c2)CL)c1
CHEM : Benzenamine, 4,4'-methylenebis 2-chloro-
MOL FOR: C13 H12 CL2 N2
MOL WT : 267.16
------------------------------ 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) = 3.47
Log Kow (Exper. database match) = 3.91
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.93E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000524 (Modified Grain method)
MP (exp database): 110 deg C
BP (exp database): 378.9 deg C
Subcooled liquid VP: 2.69E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00359 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.684
log Kow used: 3.91 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 13.9 mg/L (24 deg C)
Exper. Ref: VOORMAN,R & PENNER,D (1986A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5958 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.29E-011 atm-m3/mole (3.33E-006 Pa-m3/mole)
Group Method: 1.14E-011 atm-m3/mole (1.16E-006 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: 1.591E-007 atm-m3/mole (1.612E-002 Pa-m3/mole)
VP: 3.93E-006 mm Hg (source: MPBPVP)
WS: 8.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (exp database)
Log Kaw used: -8.871 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.781
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1573
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8508 (months )
Biowin4 (Primary Survey Model) : 2.8463 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3921
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2185
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): 0.00359 Pa (2.69E-005 mm Hg)
Log Koa (Koawin est ): 12.781
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000836
Octanol/air (Koa) model: 1.48
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0293
Mackay model : 0.0627
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.5166 E-12 cm3/molecule-sec
Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.656 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.046 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5698 L/kg (MCI method)
Log Koc: 3.756 (MCI method)
Koc : 1108 L/kg (Kow method)
Log Koc: 3.045 (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 = 2.247 (BCF = 176.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2583 days (HL = 0.5517 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.343 (BCF = 220.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.343 (BAF = 220.2)
log Kow used: 3.91 (expkow database)
Volatilization from Water:
Henry LC: 1.14E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.394E+007 hours (3.498E+006 days)
Half-Life from Model Lake : 9.158E+008 hours (3.816E+007 days)
Removal In Wastewater Treatment:
Total removal: 26.13 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.84 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 5.31e-005 3.31 1000
Water 8.3 1.44e+003 1000
Soil 88.2 2.88e+003 1000
Sediment 3.52 1.3e+004 0
Persistence Time: 2.96e+003 hr