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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

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