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CAS Number: 134-32-7
SMILES : c(c(c(N)cc1)ccc2)(c2)c1
CHEM : 1-Naphthalenamine
MOL FOR: C10 H9 N1
MOL WT : 143.19
------------------------------ 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) = 2.25
Log Kow (Exper. database match) = 2.25
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00112 (Modified Grain method)
VP (Pa, 25 deg C) : 0.15 (Modified Grain method)
MP (exp database): 49.2 deg C
BP (exp database): 300.8 deg C
VP (exp database): 4.18E-03 mm Hg (5.57E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00725 mm Hg (25 deg C, exp database VP )
: 0.967 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 972.7
log Kow used: 2.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1700 mg/L (20 deg C)
Exper. Ref: DRAGUN,J & HELLING,CS (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 511.81 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-007 atm-m3/mole (1.88E-002 Pa-m3/mole)
Group Method: 1.51E-007 atm-m3/mole (1.53E-002 Pa-m3/mole)
Exper Database: 1.11E-07 atm-m3/mole (1.12E-002 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: 2.169E-007 atm-m3/mole (2.198E-002 Pa-m3/mole)
VP: 0.00112 mm Hg (source: MPBPVP)
WS: 973 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (exp database)
Log Kaw used: -5.343 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.593
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4456
Biowin2 (Non-Linear Model) : 0.2826
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7478 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1860
Biowin6 (MITI Non-Linear Model): 0.1199
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1097
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): 0.967 Pa (0.00725 mm Hg)
Log Koa (Koawin est ): 7.593
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.1E-006
Octanol/air (Koa) model: 9.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000112
Mackay model : 0.000248
Octanol/air (Koa) model: 0.000769
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.642 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00018 (Junge-Pankow, Mackay avg)
0.000769 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2528 L/kg (MCI method)
Log Koc: 3.403 (MCI method)
Koc : 89.61 L/kg (Kow method)
Log Koc: 1.952 (Kow method)
Experimental Log Koc: 3.51 (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 = 1.152 (BCF = 14.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3608 days (HL = 0.4357 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.251 (BCF = 17.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.251 (BAF = 17.84)
log Kow used: 2.25 (expkow database)
Volatilization from Water:
Henry LC: 1.11E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6313 hours (263 days)
Half-Life from Model Lake : 6.897E+004 hours (2874 days)
Removal In Wastewater Treatment:
Total removal: 2.56 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.46 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 0.0527 1.28 1000
Water 17.2 900 1000
Soil 80.3 1.8e+003 1000
Sediment 2.47 8.1e+003 0
Persistence Time: 1.1e+003 hr