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CAS Number: 65114-03-6
SMILES : CC1=CCC(C1(C)C)CCC(C)C=O
CHEM : 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0198 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64 (Modified Grain method)
Subcooled liquid VP: 0.0237 mm Hg (25 deg C, Mod-Grain method)
: 3.16 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.469
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.946 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.01E-004 atm-m3/mole (7.10E+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: 1.133E-003 atm-m3/mole (1.148E+002 Pa-m3/mole)
VP: 0.0198 mm Hg (source: MPBPVP)
WS: 4.47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -1.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.253
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7557
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5799 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6106 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7012
Biowin6 (MITI Non-Linear Model): 0.7371
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0382
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): 3.16 Pa (0.0237 mm Hg)
Log Koa (Koawin est ): 6.253
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-007
Octanol/air (Koa) model: 4.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.43E-005
Mackay model : 7.59E-005
Octanol/air (Koa) model: 3.52E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.3897 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.075 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
5.51E-005 (Junge-Pankow, Mackay avg)
3.52E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 236.2 L/kg (MCI method)
Log Koc: 2.373 (MCI method)
Koc : 2000 L/kg (Kow method)
Log Koc: 3.301 (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 = 2.773 (BCF = 592.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4046 days (HL = 2.539 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.940 (BCF = 871.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.947 (BAF = 885.7)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 0.000701 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.587 hours
Half-Life from Model Lake : 145.1 hours (6.046 days)
Removal In Wastewater Treatment:
Total removal: 70.69 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 62.49 percent
Total to Air: 7.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.286 1.36 1000
Water 20.8 900 1000
Soil 78.7 1.8e+003 1000
Sediment 0.282 8.1e+003 0
Persistence Time: 464 hr