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CAS Num: 068738-94-3
SMILES : O=CC1C=CC2C(C1)C(CCC2)(C)C
CHEM : 2-Naphthalenecarboxaldehyde, octahydro-8,8-dimethyl-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 3.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00855 (Modified Grain method)
VP (Pa, 25 deg C) : 1.14 (Modified Grain method)
Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method)
: 1.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 28.27
log Kow used: 3.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.463 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-004 atm-m3/mole (2.65E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.653E-005 atm-m3/mole (7.754E+000 Pa-m3/mole)
VP: 0.00855 mm Hg (source: MPBPVP)
WS: 28.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.78 (KowWin est)
Log Kaw used: -1.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7567
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5844 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6135 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7485
Biowin6 (MITI Non-Linear Model): 0.6836
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0435
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): 1.63 Pa (0.0122 mm Hg)
Log Koa (Koawin est ): 5.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-006
Octanol/air (Koa) model: 1.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-005
Mackay model : 0.000148
Octanol/air (Koa) model: 1.1E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5488 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.358 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.000107 (Junge-Pankow, Mackay avg)
1.1E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 283.4 L/kg (MCI method)
Log Koc: 2.452 (MCI method)
Koc : 611.9 L/kg (Kow method)
Log Koc: 2.787 (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 = 2.161 (BCF = 145 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8382 days (HL = 6.889 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.716 (BCF = 519.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.721 (BAF = 526.2)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 0.000262 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.514 hours
Half-Life from Model Lake : 165.5 hours (6.897 days)
Removal In Wastewater Treatment:
Total removal: 28.88 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 19.92 percent
Total to Air: 8.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.107 0.913 1000
Water 16.6 900 1000
Soil 83 1.8e+003 1000
Sediment 0.267 8.1e+003 0
Persistence Time: 695 hr