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CAS Number: 100-46-9
SMILES : NCc(cccc1)c1
CHEM : Benzenemethanamine
MOL FOR: C7 H9 N1
MOL WT : 107.16
------------------------------ 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) = 1.07
Log Kow (Exper. database match) = 1.09
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 183.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.757 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 101 (Mean VP of Antoine & Grain methods)
MP (exp database): 10 deg C
BP (exp database): 185 deg C
VP (exp database): 6.53E-01 mm Hg (8.71E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.328e+005
log Kow used: 1.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30800 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Benzyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-007 atm-m3/mole (6.20E-002 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: 8.037E-007 atm-m3/mole (8.144E-002 Pa-m3/mole)
VP: 0.757 mm Hg (source: MPBPVP)
WS: 1.33E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (exp database)
Log Kaw used: -4.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.692
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9785
Biowin2 (Non-Linear Model) : 0.9878
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0088 (weeks )
Biowin4 (Primary Survey Model) : 3.7413 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4120
Biowin6 (MITI Non-Linear Model): 0.4070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7471
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): 87.1 Pa (0.653 mm Hg)
Log Koa (Koawin est ): 5.692
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.45E-008
Octanol/air (Koa) model: 1.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.24E-006
Mackay model : 2.76E-006
Octanol/air (Koa) model: 9.66E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.5313 E-12 cm3/molecule-sec
Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.717 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2E-006 (Junge-Pankow, Mackay avg)
9.66E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 273.4 L/kg (MCI method)
Log Koc: 2.437 (MCI method)
Koc : 32.08 L/kg (Kow method)
Log Koc: 1.506 (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 = 0.386 (BCF = 2.433 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1057 days (HL = 0.07841 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.270 (BCF = 1.862)
Log BAF Arnot-Gobas method (upper trophic) = 0.270 (BAF = 1.862)
log Kow used: 1.09 (expkow database)
Volatilization from Water:
Henry LC: 6.12E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 991.4 hours (41.31 days)
Half-Life from Model Lake : 1.09E+004 hours (454.2 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.667 7.43 1000
Water 25.5 360 1000
Soil 73.6 720 1000
Sediment 0.308 3.24e+003 0
Persistence Time: 467 hr