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CAS Num: 094406-15-2
SMILES : CC1(C2CCCC=C2C(C1)(C)C(=O))C
CHEM : 1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00954 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27 (Modified Grain method)
Subcooled liquid VP: 0.0176 mm Hg (25 deg C, Mod-Grain method)
: 2.34 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 23.59
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 87.078 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 : 3.09E-004 atm-m3/mole (3.13E+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: 1.023E-004 atm-m3/mole (1.037E+001 Pa-m3/mole)
VP: 0.00954 mm Hg (source: MPBPVP)
WS: 23.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -1.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5728
Biowin2 (Non-Linear Model) : 0.9822
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3723 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4600 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7854
Biowin6 (MITI Non-Linear Model): 0.8052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4627
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): 2.35 Pa (0.0176 mm Hg)
Log Koa (Koawin est ): 5.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E-006
Octanol/air (Koa) model: 1.44E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.62E-005
Mackay model : 0.000102
Octanol/air (Koa) model: 1.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.2457 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.095 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):
7.42E-005 (Junge-Pankow, Mackay avg)
1.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 240.4 L/kg (MCI method)
Log Koc: 2.381 (MCI method)
Koc : 686.2 L/kg (Kow method)
Log Koc: 2.836 (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 = 2.222 (BCF = 166.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6891 days (HL = 4.888 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.752 (BCF = 565.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.756 (BAF = 570.1)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 0.000309 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.043 hours
Half-Life from Model Lake : 160.4 hours (6.682 days)
Removal In Wastewater Treatment:
Total removal: 32.79 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 23.01 percent
Total to Air: 9.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.185 1.38 1000
Water 17.7 900 1000
Soil 81.9 1.8e+003 1000
Sediment 0.244 8.1e+003 0
Persistence Time: 634 hr