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CAS Num: 000941-98-0
SMILES : O=C(c(c(c(ccc1)cc2)c1)c2)C
CHEM : Ethanone, 1-(1-naphthalenyl)-
MOL FOR: C12 H10 O1
MOL WT : 170.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 297.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0019 (Modified Grain method)
VP (Pa, 25 deg C) : 0.253 (Modified Grain method)
MP (exp database): 34 deg C
BP (exp database): 297 deg C
VP (exp database): 3.92E-04 mm Hg (5.23E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000481 mm Hg (25 deg C, exp database VP )
: 0.0642 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 226.1
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 154.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.58E-007 atm-m3/mole (9.70E-002 Pa-m3/mole)
Group Method: 7.56E-007 atm-m3/mole (7.66E-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: 1.882E-006 atm-m3/mole (1.907E-001 Pa-m3/mole)
VP: 0.0019 mm Hg (source: MPBPVP)
WS: 226 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -4.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.257
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6733
Biowin2 (Non-Linear Model) : 0.5346
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8005 (weeks )
Biowin4 (Primary Survey Model) : 3.5799 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3814
Biowin6 (MITI Non-Linear Model): 0.3331
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3034
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): 0.0641 Pa (0.000481 mm Hg)
Log Koa (Koawin est ): 7.257
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.68E-005
Octanol/air (Koa) model: 4.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00169
Mackay model : 0.00373
Octanol/air (Koa) model: 0.000355
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7924 E-12 cm3/molecule-sec
Half-Life = 0.540 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.485 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00271 (Junge-Pankow, Mackay avg)
0.000355 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 560.5 L/kg (MCI method)
Log Koc: 2.749 (MCI method)
Koc : 497.9 L/kg (Kow method)
Log Koc: 2.697 (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 v3.00):
Log BCF from regression-based method = 0.962 (BCF = 9.164 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1082 days (HL = 1.283 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.820 (BCF = 66.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.820 (BAF = 66.13)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 7.56E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1012 hours (42.15 days)
Half-Life from Model Lake : 1.115E+004 hours (464.4 days)
Removal In Wastewater Treatment:
Total removal: 4.64 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.04 13 1000
Water 24.4 360 1000
Soil 74 720 1000
Sediment 0.528 3.24e+003 0
Persistence Time: 479 hr