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CAS Number: 66-77-3
SMILES : O=Cc(c(c(ccc1)cc2)c1)c2
CHEM : 1-Naphthalenecarboxaldehyde
MOL FOR: C11 H8 O1
MOL WT : 156.19
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0025 (Modified Grain method)
VP (Pa, 25 deg C) : 0.334 (Modified Grain method)
MP (exp database): 33.5 deg C
BP (exp database): 292 deg C
Subcooled liquid VP: 0.00298 mm Hg (25 deg C, Mod-Grain method)
: 0.397 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 244.2
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 133.72 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-006 atm-m3/mole (1.33E-001 Pa-m3/mole)
Group Method: 1.94E-006 atm-m3/mole (1.97E-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: 2.104E-006 atm-m3/mole (2.132E-001 Pa-m3/mole)
VP: 0.0025 mm Hg (source: MPBPVP)
WS: 244 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -4.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.161
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9578
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8763 (weeks )
Biowin4 (Primary Survey Model) : 3.8190 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7164
Biowin6 (MITI Non-Linear Model): 0.8322
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2906
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): 0.397 Pa (0.00298 mm Hg)
Log Koa (Koawin est ): 7.161
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E-006
Octanol/air (Koa) model: 3.56E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000273
Mackay model : 0.000604
Octanol/air (Koa) model: 0.000284
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.8340 E-12 cm3/molecule-sec
Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.611 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000438 (Junge-Pankow, Mackay avg)
0.000284 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 119.8 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 197 L/kg (Kow method)
Log Koc: 2.294 (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 = 1.571 (BCF = 37.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3369 days (HL = 2.172 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.878 (BCF = 75.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.878 (BAF = 75.55)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 1.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 378.4 hours (15.77 days)
Half-Life from Model Lake : 4233 hours (176.4 days)
Removal In Wastewater Treatment:
Total removal: 4.96 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.878 9.22 1000
Water 27.4 360 1000
Soil 71.5 720 1000
Sediment 0.181 3.24e+003 0
Persistence Time: 447 hr