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CAS Num: 058243-85-9

SMILES : O=Cc(c(cc(c1C(CC2)(C)C)C2(C)C)CC)c1

CHEM : 2-Naphthalenecarboxaldehyde, 3-ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetra

methyl-

MOL FOR: C17 H24 O1

MOL WT : 244.38

------------------------------ 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) = 6.46

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 330.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 102.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.78E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00904 (Modified Grain method)

Subcooled liquid VP: 0.000386 mm Hg (25 deg C, Mod-Grain method)

: 0.0514 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.07803

log Kow used: 6.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.31639 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.78E-005 atm-m3/mole (5.86E+000 Pa-m3/mole)

Group Method: 2.56E-005 atm-m3/mole (2.60E+000 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: 2.794E-004 atm-m3/mole (2.831E+001 Pa-m3/mole)

VP: 6.78E-005 mm Hg (source: MPBPVP)

WS: 0.078 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.46 (KowWin est)

Log Kaw used: -2.627 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.087

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6026

Biowin2 (Non-Linear Model) : 0.9792

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1824 (months )

Biowin4 (Primary Survey Model) : 3.3164 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5340

Biowin6 (MITI Non-Linear Model): 0.4251

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6603

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): 0.0515 Pa (0.000386 mm Hg)

Log Koa (Koawin est ): 9.087

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.83E-005

Octanol/air (Koa) model: 0.0003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0021

Mackay model : 0.00464

Octanol/air (Koa) model: 0.0234

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.6915 E-12 cm3/molecule-sec

Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.996 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00337 (Junge-Pankow, Mackay avg)

0.0234 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2136 L/kg (MCI method)

Log Koc: 3.330 (MCI method)

Koc : 1.858E+004 L/kg (Kow method)

Log Koc: 4.269 (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 = 3.926 (BCF = 8436 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3320 days (HL = 21.48 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.643 (BCF = 4392)

Log BAF Arnot-Gobas method (upper trophic) = 5.169 (BAF = 1.476e+005)

log Kow used: 6.46 (estimated)

Volatilization from Water:

Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 37.35 hours (1.556 days)

Half-Life from Model Lake : 538.5 hours (22.44 days)

Removal In Wastewater Treatment:

Total removal: 93.38 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.59 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.3 9.99 1000

Water 12.8 1.44e+003 1000

Soil 85.3 2.88e+003 1000

Sediment 1.66 1.3e+004 0

Persistence Time: 1.58e+003 hr

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