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CAS Number: 103-49-1
SMILES : N(Cc(cccc1)c1)Cc(cccc2)c2
CHEM : Benzenemethanamine, N-(phenylmethyl)-
MOL FOR: C14 H15 N1
MOL WT : 197.28
------------------------------ 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) = 3.24
Log Kow (Exper. database match) = 2.67
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000997 (Modified Grain method)
VP (Pa, 25 deg C) : 0.133 (Modified Grain method)
MP (exp database): -26 deg C
BP (exp database): 270 @ 250 mm Hg deg C
VP (exp database): 7.91E-04 mm Hg (1.05E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2414
log Kow used: 2.67 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 147.04 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-007 atm-m3/mole (1.10E-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: 1.072E-007 atm-m3/mole (1.086E-002 Pa-m3/mole)
VP: 0.000997 mm Hg (source: MPBPVP)
WS: 2.41E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (exp database)
Log Kaw used: -5.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.025
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0636
Biowin2 (Non-Linear Model) : 0.9927
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8317 (weeks )
Biowin4 (Primary Survey Model) : 3.6162 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1293
Biowin6 (MITI Non-Linear Model): 0.0757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4808
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): 0.105 Pa (0.000791 mm Hg)
Log Koa (Koawin est ): 8.025
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.84E-005
Octanol/air (Koa) model: 2.6E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00103
Mackay model : 0.00227
Octanol/air (Koa) model: 0.00208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.0625 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.425 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00165 (Junge-Pankow, Mackay avg)
0.00208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.142E+004 L/kg (MCI method)
Log Koc: 4.058 (MCI method)
Koc : 228.2 L/kg (Kow method)
Log Koc: 2.358 (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 = 1.429 (BCF = 26.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8867 days (HL = 0.1298 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.394 (BCF = 24.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.394 (BAF = 24.78)
log Kow used: 2.67 (expkow database)
Volatilization from Water:
Henry LC: 1.08E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7616 hours (317.3 days)
Half-Life from Model Lake : 8.32E+004 hours (3467 days)
Removal In Wastewater Treatment:
Total removal: 3.69 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.229 2.85 1000
Water 21.4 360 1000
Soil 71.1 720 1000
Sediment 7.25 3.24e+003 0
Persistence Time: 524 hr