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CAS Number: 6754-20-7
SMILES : CC12CCCC(C1CC=C(C2C(=O))C(=O))(C)C
CHEM : (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-d
icarbaldehyde
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000107 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0143 (Modified Grain method)
Subcooled liquid VP: 0.000553 mm Hg (25 deg C, Mod-Grain method)
: 0.0737 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 44.52
log Kow used: 3.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 401.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Poly)
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-007 atm-m3/mole (2.04E-002 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: 7.411E-007 atm-m3/mole (7.509E-002 Pa-m3/mole)
VP: 0.000107 mm Hg (source: MPBPVP)
WS: 44.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.29 (KowWin est)
Log Kaw used: -5.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8374
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3017 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5960 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0842
Biowin6 (MITI Non-Linear Model): 0.9437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3006
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): 0.0737 Pa (0.000553 mm Hg)
Log Koa (Koawin est ): 8.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.07E-005
Octanol/air (Koa) model: 5.82E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00147
Mackay model : 0.00324
Octanol/air (Koa) model: 0.00464
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.4735 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.636 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
0.00236 (Junge-Pankow, Mackay avg)
0.00464 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.41 L/kg (MCI method)
Log Koc: 1.537 (MCI method)
Koc : 193.3 L/kg (Kow method)
Log Koc: 2.286 (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 = 1.839 (BCF = 69.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6619 days (HL = 4.591 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.274 (BCF = 188.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.275 (BAF = 188.5)
log Kow used: 3.29 (estimated)
Volatilization from Water:
Henry LC: 2.01E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4461 hours (185.9 days)
Half-Life from Model Lake : 4.879E+004 hours (2033 days)
Removal In Wastewater Treatment:
Total removal: 9.08 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.91 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 0.166 2.87 1000
Water 32.1 900 1000
Soil 67.6 1.8e+003 1000
Sediment 0.114 8.1e+003 0
Persistence Time: 802 hr