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CAS Number: 121-69-7
SMILES : N(c(cccc1)c1)(C)C
CHEM : Benzenamine, N,N-dimethyl-
MOL FOR: C8 H11 N1
MOL WT : 121.18
------------------------------ 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) = 2.17
Log Kow (Exper. database match) = 2.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 169.39 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 66.6 (Mean VP of Antoine & Grain methods)
MP (exp database): 2.50 deg C
BP (exp database): 193.45 deg C
VP (exp database): 7.00E-01 mm Hg (9.33E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1058
log Kow used: 2.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1450 mg/L (25 deg C)
Exper. Ref: HUYSKENS,P ET AL. (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5568.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.57E-005 atm-m3/mole (8.68E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.68E-05 atm-m3/mole (5.76E+000 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: 7.535E-005 atm-m3/mole (7.635E+000 Pa-m3/mole)
VP: 0.5 mm Hg (source: MPBPVP)
WS: 1.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (exp database)
Log Kaw used: -2.634 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6127
Biowin2 (Non-Linear Model) : 0.7035
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6986 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3898 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3087
Biowin6 (MITI Non-Linear Model): 0.2363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6569
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): 93.3 Pa (0.7 mm Hg)
Log Koa (Koawin est ): 4.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-008
Octanol/air (Koa) model: 2.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-006
Mackay model : 2.57E-006
Octanol/air (Koa) model: 1.73E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.634 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.87E-006 (Junge-Pankow, Mackay avg)
1.73E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.67 L/kg (MCI method)
Log Koc: 1.896 (MCI method)
Koc : 137.3 L/kg (Kow method)
Log Koc: 2.138 (Kow method)
Experimental Log Koc: 2.26 (database)
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 = 1.191 (BCF = 15.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1296 days (HL = 0.0742 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.138 (BCF = 13.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.138 (BAF = 13.74)
log Kow used: 2.31 (expkow database)
Volatilization from Water:
Henry LC: 5.68E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 12.47 hours
Half-Life from Model Lake : 228.3 hours (9.514 days)
Removal In Wastewater Treatment:
Total removal: 5.51 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.50 percent
Total to Air: 2.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.158 1.64 1000
Water 24.8 900 1000
Soil 74.9 1.8e+003 1000
Sediment 0.141 8.1e+003 0
Persistence Time: 709 hr