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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