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CAS Number: 939-27-5
SMILES : CCc1cc2ccccc2cc1
CHEM : 2-Ethylnaphthalene
MOL FOR: C12 H12
MOL WT : 156.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.21
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): 266.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0177 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.36 (Mean VP of Antoine & Grain methods)
MP (exp database): -7.4 deg C
BP (exp database): 258 deg C
VP (exp database): 3.16E-02 mm Hg (4.21E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.94
log Kow used: 4.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.01 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1094 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.71E-004 atm-m3/mole (7.81E+001 Pa-m3/mole)
Group Method: 6.14E-004 atm-m3/mole (6.23E+001 Pa-m3/mole)
Exper Database: 5.38E-04 atm-m3/mole (5.45E+001 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: 2.812E-004 atm-m3/mole (2.849E+001 Pa-m3/mole)
VP: 0.0177 mm Hg (source: MPBPVP)
WS: 12.9 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: -1.658 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7278
Biowin2 (Non-Linear Model) : 0.7970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7791 (weeks )
Biowin4 (Primary Survey Model) : 3.5538 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2496
Biowin6 (MITI Non-Linear Model): 0.2229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0333
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7837
BioHC Half-Life (days) : 6.0765
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.21 Pa (0.0316 mm Hg)
Log Koa (Koawin est ): 6.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.12E-007
Octanol/air (Koa) model: 2.68E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.57E-005
Mackay model : 5.7E-005
Octanol/air (Koa) model: 2.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.7740 E-12 cm3/molecule-sec
Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.343 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.13E-005 (Junge-Pankow, Mackay avg)
2.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4726 L/kg (MCI method)
Log Koc: 3.675 (MCI method)
Koc : 6324 L/kg (Kow method)
Log Koc: 3.801 (Kow method)
Experimental Log Koc: 3.76 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.557 (BCF = 360.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6360 days (HL = 4.326 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.015 (BCF = 1034)
Log BAF Arnot-Gobas method (upper trophic) = 3.024 (BAF = 1056)
log Kow used: 4.38 (expkow database)
Volatilization from Water:
Henry LC: 0.000538 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.636 hours
Half-Life from Model Lake : 133.6 hours (5.565 days)
Removal In Wastewater Treatment:
Total removal: 56.42 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 46.33 percent
Total to Air: 9.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.69 4.69 1000
Water 16.9 360 1000
Soil 79.9 720 1000
Sediment 2.46 3.24e+003 0
Persistence Time: 424 hr