This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 61826-54-8
SMILES : O=CC(=C(C(CC1C2)(C(C3)(C)C)C2)C1(C)C)C3
CHEM : 2H-2,4a-Methanonaphthalene-8-carboxaldehyde, 1,3,4,5,6,7-hexahydro-1,
1,5,5-tetramethyl-, (2S)-
MOL FOR: C16 H24 O1
MOL WT : 232.37
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000534 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0711 (Modified Grain method)
Subcooled liquid VP: 0.00224 mm Hg (25 deg C, Mod-Grain method)
: 0.299 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.188
log Kow used: 4.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2036 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 : 2.01E-004 atm-m3/mole (2.03E+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: 7.462E-005 atm-m3/mole (7.561E+000 Pa-m3/mole)
VP: 0.000534 mm Hg (source: MPBPVP)
WS: 2.19 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.84 (KowWin est)
Log Kaw used: -2.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3698
Biowin2 (Non-Linear Model) : 0.8481
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0716 (months )
Biowin4 (Primary Survey Model) : 3.2488 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7478
Biowin6 (MITI Non-Linear Model): 0.7087
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9229
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): 0.299 Pa (0.00224 mm Hg)
Log Koa (Koawin est ): 6.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E-005
Octanol/air (Koa) model: 2.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000363
Mackay model : 0.000803
Octanol/air (Koa) model: 0.000165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.3752 E-12 cm3/molecule-sec
Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.091 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec
Half-Life = 6.297 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000583 (Junge-Pankow, Mackay avg)
0.000165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1223 L/kg (MCI method)
Log Koc: 3.087 (MCI method)
Koc : 2360 L/kg (Kow method)
Log Koc: 3.373 (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 v3.01):
Log BCF from regression-based method = 2.858 (BCF = 721.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8267 days (HL = 6.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.281 (BCF = 1912)
Log BAF Arnot-Gobas method (upper trophic) = 3.336 (BAF = 2165)
log Kow used: 4.84 (estimated)
Volatilization from Water:
Henry LC: 0.000201 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.996 hours
Half-Life from Model Lake : 193.2 hours (8.051 days)
Removal In Wastewater Treatment:
Total removal: 73.07 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 70.24 percent
Total to Air: 2.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.213 4.07 1000
Water 9.83 1.44e+003 1000
Soil 89.2 2.88e+003 1000
Sediment 0.791 1.3e+004 0
Persistence Time: 1.34e+003 hr