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CAS Number:
SMILES : CC1(O)CCC(CC1)C(C)CC=O
CHEM : 3-(4-hydroxy-4-methylcyclohexyl)butanal
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000569 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0759 (Modified Grain method)
Subcooled liquid VP: 0.000955 mm Hg (25 deg C, Mod-Grain method)
: 0.127 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1460
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12160 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-008 atm-m3/mole (1.42E-003 Pa-m3/mole)
Group Method: 2.74E-009 atm-m3/mole (2.78E-004 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: 9.450E-008 atm-m3/mole (9.575E-003 Pa-m3/mole)
VP: 0.000569 mm Hg (source: MPBPVP)
WS: 1.46E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -6.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.662
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7605
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6021 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6251 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7338
Biowin6 (MITI Non-Linear Model): 0.8225
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1152
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): 0.127 Pa (0.000955 mm Hg)
Log Koa (Koawin est ): 8.662
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E-005
Octanol/air (Koa) model: 0.000113
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00085
Mackay model : 0.00188
Octanol/air (Koa) model: 0.00894
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.9190 E-12 cm3/molecule-sec
Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.736 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00137 (Junge-Pankow, Mackay avg)
0.00894 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 41.97 L/kg (Kow method)
Log Koc: 1.623 (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 = 1.263 (BCF = 18.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5974 days (HL = 0.2527 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.333 (BCF = 21.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.333 (BAF = 21.53)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 2.74E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.901E+005 hours (1.209E+004 days)
Half-Life from Model Lake : 3.165E+006 hours (1.319E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.03 5.47 1000
Water 35.6 900 1000
Soil 64.3 1.8e+003 1000
Sediment 0.0851 8.1e+003 0
Persistence Time: 1.09e+003 hr