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CAS Number: 120-23-0
SMILES : O=C(O)COc(ccc(c1ccc2)c2)c1
CHEM : Acetic acid, (2-naphthalenyloxy)-
MOL FOR: C12 H10 O3
MOL WT : 202.21
------------------------------ 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) = 2.50
Log Kow (Exper. database match) = 2.53
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000385 (Modified Grain method)
MP (exp database): 156 deg C
Subcooled liquid VP: 6.3E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0084 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 731.3
log Kow used: 2.53 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 266.59 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 : 1.64E-009 atm-m3/mole (1.66E-004 Pa-m3/mole)
Group Method: 5.23E-009 atm-m3/mole (5.30E-004 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: 1.051E-009 atm-m3/mole (1.065E-004 Pa-m3/mole)
VP: 2.89E-006 mm Hg (source: MPBPVP)
WS: 731 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (exp database)
Log Kaw used: -7.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.704
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8559
Biowin2 (Non-Linear Model) : 0.9539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0588 (weeks )
Biowin4 (Primary Survey Model) : 4.0187 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5939
Biowin6 (MITI Non-Linear Model): 0.6025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5589
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0084 Pa (6.3E-005 mm Hg)
Log Koa (Koawin est ): 9.704
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000357
Octanol/air (Koa) model: 0.00124
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0127
Mackay model : 0.0278
Octanol/air (Koa) model: 0.0904
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.7930 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.627 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0203 (Junge-Pankow, Mackay avg)
0.0904 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 119.5 L/kg (MCI method)
Log Koc: 2.077 (MCI method)
Koc : 40.84 L/kg (Kow method)
Log Koc: 1.611 (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) = 0.1980 days (HL = 1.578 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.541 (BCF = 34.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.541 (BAF = 34.75)
log Kow used: 2.53 (expkow database)
Volatilization from Water:
Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.077E+005 hours (2.115E+004 days)
Half-Life from Model Lake : 5.538E+006 hours (2.308E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.18 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.08 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 0.0249 1.25 1000
Water 20.5 360 1000
Soil 79.3 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 665 hr