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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