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CAS Number: 22204-53-1
SMILES : COc2ccc1cc(ccc1c2)C(C)C(=O)(O)
CHEM : 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, (.alpha.S)-
MOL FOR: C14 H14 O3
MOL WT : 230.27
------------------------------ 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) = 3.10
Log Kow (Exper. database match) = 3.18
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00017 (Modified Grain method)
MP (exp database): 153 deg C
Subcooled liquid VP: 2.58E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00343 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 144.9
log Kow used: 3.18 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 15.9 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.069 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-010 atm-m3/mole (3.43E-005 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: 2.656E-009 atm-m3/mole (2.691E-004 Pa-m3/mole)
VP: 1.27E-006 mm Hg (source: MPBPVP)
WS: 145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (exp database)
Log Kaw used: -7.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8972
Biowin2 (Non-Linear Model) : 0.9611
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9219 (weeks )
Biowin4 (Primary Survey Model) : 3.9097 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4439
Biowin6 (MITI Non-Linear Model): 0.3447
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3878
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): 0.00344 Pa (2.58E-005 mm Hg)
Log Koa (Koawin est ): 11.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000872
Octanol/air (Koa) model: 0.0268
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0305
Mackay model : 0.0652
Octanol/air (Koa) model: 0.682
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.6978 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.109 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0479 (Junge-Pankow, Mackay avg)
0.682 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 335.2 L/kg (MCI method)
Log Koc: 2.525 (MCI method)
Koc : 93.45 L/kg (Kow method)
Log Koc: 1.971 (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) = 0.2406 days (HL = 1.74 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.120 (BCF = 131.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.120 (BAF = 131.8)
log Kow used: 3.18 (expkow database)
Volatilization from Water:
Henry LC: 3.39E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.621E+006 hours (1.092E+005 days)
Half-Life from Model Lake : 2.859E+007 hours (1.191E+006 days)
Removal In Wastewater Treatment:
Total removal: 7.55 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.41 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 0.00614 2.22 1000
Water 17.3 360 1000
Soil 82.4 720 1000
Sediment 0.246 3.24e+003 0
Persistence Time: 758 hr