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CAS Num: 113221-73-1

SMILES : O=Cc1ccc2c(c1)C(C(CC2(C)C)C)(C)C

CHEM : 2-Naphthalenecarboxaldehyde, 5,6,7,8-tetrahydro-5,5,7,8,8-pentamethyl

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MOL FOR: C16 H22 O1

MOL WT : 230.35

------------------------------ 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) = 5.83

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

Boiling Pt (deg C): 313.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 94.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000207 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0277 (Modified Grain method)

Subcooled liquid VP: 0.000969 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.3154

log Kow used: 5.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0423 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 5.24E-005 atm-m3/mole (5.31E+000 Pa-m3/mole)

Group Method: 2.62E-005 atm-m3/mole (2.66E+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: 1.989E-004 atm-m3/mole (2.016E+001 Pa-m3/mole)

VP: 0.000207 mm Hg (source: MPBPVP)

WS: 0.315 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.83 (KowWin est)

Log Kaw used: -2.669 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.499

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5547

Biowin2 (Non-Linear Model) : 0.9699

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2882 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4052 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6323

Biowin6 (MITI Non-Linear Model): 0.4955

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4745

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): 0.129 Pa (0.000969 mm Hg)

Log Koa (Koawin est ): 8.499

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

Mackay model : 2.32E-005

Octanol/air (Koa) model: 7.74E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000838

Mackay model : 0.00185

Octanol/air (Koa) model: 0.00616

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.6764 E-12 cm3/molecule-sec

Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.201 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00135 (Junge-Pankow, Mackay avg)

0.00616 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1133 L/kg (MCI method)

Log Koc: 3.054 (MCI method)

Koc : 8328 L/kg (Kow method)

Log Koc: 3.921 (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 = 3.517 (BCF = 3285 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5183 days (HL = 32.99 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.880 (BCF = 7590)

Log BAF Arnot-Gobas method (upper trophic) = 5.064 (BAF = 1.159e+005)

log Kow used: 5.83 (estimated)

Volatilization from Water:

Henry LC: 2.62E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 35.46 hours (1.478 days)

Half-Life from Model Lake : 514.2 hours (21.42 days)

Removal In Wastewater Treatment:

Total removal: 91.28 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.48 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 0.479 10.4 1000

Water 16.7 900 1000

Soil 81.8 1.8e+003 1000

Sediment 1.02 8.1e+003 0

Persistence Time: 1.02e+003 hr

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