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CAS Number: 103-69-5
SMILES : N(c(cccc1)c1)CC
CHEM : Benzenamine, N-ethyl-
MOL FOR: C8 H11 N1
MOL WT : 121.18
------------------------------ 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) = 2.11
Log Kow (Exper. database match) = 2.16
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 188.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -63.5 deg C
BP (exp database): 203.0 deg C
VP (exp database): 2.04E-01 mm Hg (2.72E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1421
log Kow used: 2.16 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2410 mg/L (25 deg C)
Exper. Ref: KUHNE,R ET AL. (1995)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3388.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.55E-006 atm-m3/mole (5.62E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.78E-06 atm-m3/mole (9.91E-001 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: 3.478E-005 atm-m3/mole (3.525E+000 Pa-m3/mole)
VP: 0.31 mm Hg (source: MPBPVP)
WS: 1.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.16 (exp database)
Log Kaw used: -3.398 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.558
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5842
Biowin2 (Non-Linear Model) : 0.7649
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8184 (weeks )
Biowin4 (Primary Survey Model) : 3.5694 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2848
Biowin6 (MITI Non-Linear Model): 0.2406
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2457
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): 27.2 Pa (0.204 mm Hg)
Log Koa (Koawin est ): 5.558
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E-007
Octanol/air (Koa) model: 8.87E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.98E-006
Mackay model : 8.82E-006
Octanol/air (Koa) model: 7.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.5114 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.492 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.4E-006 (Junge-Pankow, Mackay avg)
7.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 149.6 L/kg (MCI method)
Log Koc: 2.175 (MCI method)
Koc : 119.3 L/kg (Kow method)
Log Koc: 2.076 (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 = 1.092 (BCF = 12.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9027 days (HL = 0.1251 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.115 (BCF = 13.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.115 (BAF = 13.04)
log Kow used: 2.16 (expkow database)
Volatilization from Water:
Henry LC: 9.78E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 67.02 hours (2.793 days)
Half-Life from Model Lake : 823.5 hours (34.31 days)
Removal In Wastewater Treatment:
Total removal: 2.95 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 0.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.535 4.98 1000
Water 26.8 360 1000
Soil 72.5 720 1000
Sediment 0.206 3.24e+003 0
Persistence Time: 439 hr