This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 95-70-5
SMILES : Nc(c(cc(N)c1)C)c1
CHEM : 1,4-Benzenediamine, 2-methyl-
MOL FOR: C7 H10 N2
MOL WT : 122.17
------------------------------ 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) = 0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0034 (Modified Grain method)
VP (Pa, 25 deg C) : 0.454 (Modified Grain method)
MP (exp database): 64 deg C
BP (exp database): 273.5 deg C
Subcooled liquid VP: 0.00788 mm Hg (25 deg C, Mod-Grain method)
: 1.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.246e+004
log Kow used: 0.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13847 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (amino-para)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.43E-010 atm-m3/mole (7.52E-005 Pa-m3/mole)
Group Method: 9.52E-010 atm-m3/mole (9.64E-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: 7.543E-009 atm-m3/mole (7.643E-004 Pa-m3/mole)
VP: 0.0034 mm Hg (source: MPBPVP)
WS: 7.25E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.16 (KowWin est)
Log Kaw used: -7.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.677
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2766
Biowin2 (Non-Linear Model) : 0.1231
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5844 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3862 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0994
Biowin6 (MITI Non-Linear Model): 0.0581
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3776
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): 1.05 Pa (0.00788 mm Hg)
Log Koa (Koawin est ): 7.677
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E-006
Octanol/air (Koa) model: 1.17E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000103
Mackay model : 0.000228
Octanol/air (Koa) model: 0.000933
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000166 (Junge-Pankow, Mackay avg)
0.000933 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 55.39 L/kg (MCI method)
Log Koc: 1.743 (MCI method)
Koc : 9.341 L/kg (Kow method)
Log Koc: 0.970 (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) = -1.9179 days (HL = 0.01208 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9425)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9425)
log Kow used: 0.16 (estimated)
Volatilization from Water:
Henry LC: 9.52E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.798E+005 hours (2.832E+004 days)
Half-Life from Model Lake : 7.416E+006 hours (3.09E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00777 1.28 1000
Water 21.6 900 1000
Soil 78.3 1.8e+003 1000
Sediment 0.0983 8.1e+003 0
Persistence Time: 1.38e+003 hr