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CAS Number: 135-88-6
SMILES : N(c(ccc(c1ccc2)c2)c1)c(cccc3)c3
CHEM : 2-Naphthalenamine, N-phenyl-
MOL FOR: C16 H13 N1
MOL WT : 219.29
------------------------------ 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) = 4.47
Log Kow (Exper. database match) = 4.38
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000219 (Modified Grain method)
MP (exp database): 108 deg C
BP (exp database): 395.5 deg C
Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00143 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.311
log Kow used: 4.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2557 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-007 atm-m3/mole (1.04E-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: 7.498E-008 atm-m3/mole (7.597E-003 Pa-m3/mole)
VP: 1.64E-006 mm Hg (source: MPBPVP)
WS: 6.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (exp database)
Log Kaw used: -5.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.756
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5375
Biowin2 (Non-Linear Model) : 0.4469
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6016 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4279 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0007
Biowin6 (MITI Non-Linear Model): 0.0269
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3687
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): 0.00143 Pa (1.07E-005 mm Hg)
Log Koa (Koawin est ): 9.756
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0021
Octanol/air (Koa) model: 0.0014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0706
Mackay model : 0.144
Octanol/air (Koa) model: 0.101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 346.5548 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.222 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.107 (Junge-Pankow, Mackay avg)
0.101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.914E+004 L/kg (MCI method)
Log Koc: 4.464 (MCI method)
Koc : 2119 L/kg (Kow method)
Log Koc: 3.326 (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 = 2.557 (BCF = 360.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3997 days (HL = 2.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.5)
log Kow used: 4.38 (expkow database)
Volatilization from Water:
Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8419 hours (350.8 days)
Half-Life from Model Lake : 9.197E+004 hours (3832 days)
Removal In Wastewater Treatment:
Total removal: 49.60 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.12 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 0.0256 0.741 1000
Water 12.8 900 1000
Soil 65.9 1.8e+003 1000
Sediment 21.2 8.1e+003 0
Persistence Time: 1.34e+003 hr