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CAS Number: 2043-61-0
SMILES : O=CC(CCC1)CC1
CHEM : CYCLOHEXANECARBOXALDEHYDE
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 164.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -36.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 346 (Mean VP of Antoine & Grain methods)
BP (exp database): 159.3 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1709
log Kow used: 2.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16699 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-004 atm-m3/mole (1.25E+001 Pa-m3/mole)
Group Method: 6.00E-005 atm-m3/mole (6.08E+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: 2.245E-004 atm-m3/mole (2.275E+001 Pa-m3/mole)
VP: 2.6 mm Hg (source: MPBPVP)
WS: 1.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (KowWin est)
Log Kaw used: -2.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.399
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9788
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9736 (weeks )
Biowin4 (Primary Survey Model) : 3.8825 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9009
Biowin6 (MITI Non-Linear Model): 0.9562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3980
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 316 Pa (2.37 mm Hg)
Log Koa (Koawin est ): 4.399
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-009
Octanol/air (Koa) model: 6.15E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.43E-007
Mackay model : 7.59E-007
Octanol/air (Koa) model: 4.92E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.1611 E-12 cm3/molecule-sec
Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.51E-007 (Junge-Pankow, Mackay avg)
4.92E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.09 L/kg (MCI method)
Log Koc: 1.045 (MCI method)
Koc : 72.01 L/kg (Kow method)
Log Koc: 1.857 (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 = 1.055 (BCF = 11.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4378 days (HL = 0.3649 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.102 (BCF = 12.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.102 (BAF = 12.64)
log Kow used: 2.10 (estimated)
Volatilization from Water:
Henry LC: 6E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.42 hours
Half-Life from Model Lake : 213.3 hours (8.889 days)
Removal In Wastewater Treatment:
Total removal: 5.37 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.20 percent
Total to Air: 3.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.5 7.1 1000
Water 40.3 360 1000
Soil 58.1 720 1000
Sediment 0.0926 3.24e+003 0
Persistence Time: 299 hr