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CAS Number: 86-87-3
SMILES : O=C(O)Cc(c(c(ccc1)cc2)c1)c2
CHEM : 1-Naphthaleneacetic acid
MOL FOR: C12 H10 O2
MOL WT : 186.21
------------------------------ 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) = 2.60
Log Kow (Exper. database match) = 2.24
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 114.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.57E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00128 (Modified Grain method)
MP (exp database): 135 deg C
Subcooled liquid VP: 0.000122 mm Hg (25 deg C, Mod-Grain method)
: 0.0163 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1557
log Kow used: 2.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 420 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 155.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.32E-009 atm-m3/mole (4.37E-004 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: 1.506E-009 atm-m3/mole (1.526E-004 Pa-m3/mole)
VP: 9.57E-006 mm Hg (source: MPBPVP)
WS: 1.56E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.24 (exp database)
Log Kaw used: -6.753 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7863
Biowin2 (Non-Linear Model) : 0.8299
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0774 (weeks )
Biowin4 (Primary Survey Model) : 3.8961 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3412
Biowin6 (MITI Non-Linear Model): 0.2691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2331
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): 0.0163 Pa (0.000122 mm Hg)
Log Koa (Koawin est ): 8.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000184
Octanol/air (Koa) model: 0.000242
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00662
Mackay model : 0.0145
Octanol/air (Koa) model: 0.019
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.0478 E-12 cm3/molecule-sec
Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.464 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0106 (Junge-Pankow, Mackay avg)
0.019 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 319.6 L/kg (MCI method)
Log Koc: 2.505 (MCI method)
Koc : 24.82 L/kg (Kow method)
Log Koc: 1.395 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0366 days (HL = 1.088 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.264 (BCF = 18.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.264 (BAF = 18.37)
log Kow used: 2.24 (expkow database)
Volatilization from Water:
Henry LC: 4.32E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.849E+005 hours (7706 days)
Half-Life from Model Lake : 2.018E+006 hours (8.407E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.54 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.44 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 0.0688 6.93 1000
Water 18 360 1000
Soil 81.7 720 1000
Sediment 0.247 3.24e+003 0
Persistence Time: 720 hr