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CAS Number: 72203-97-5
SMILES : CC(C)=CCC=C(C)CC=O
CHEM : (3Z)-3,7-dimethylocta-3,6-dienal
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.149 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 84.71
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1101 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 : 7.05E-004 atm-m3/mole (7.15E+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: 3.523E-004 atm-m3/mole (3.570E+001 Pa-m3/mole)
VP: 0.149 mm Hg (source: MPBPVP)
WS: 84.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -1.540 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9597
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8851 (weeks )
Biowin4 (Primary Survey Model) : 3.8247 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7831
Biowin6 (MITI Non-Linear Model): 0.8640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6249
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): 18.5 Pa (0.139 mm Hg)
Log Koa (Koawin est ): 4.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-007
Octanol/air (Koa) model: 2.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.85E-006
Mackay model : 1.29E-005
Octanol/air (Koa) model: 1.92E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 196.6024 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.653 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.4E-006 (Junge-Pankow, Mackay avg)
1.92E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.65 L/kg (MCI method)
Log Koc: 1.687 (MCI method)
Koc : 401.9 L/kg (Kow method)
Log Koc: 2.604 (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 = 1.940 (BCF = 87.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3593 days (HL = 2.287 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.354 (BCF = 225.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.354 (BAF = 226)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 0.000705 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.284 hours
Half-Life from Model Lake : 128.4 hours (5.349 days)
Removal In Wastewater Treatment:
Total removal: 31.40 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 10.50 percent
Total to Air: 20.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.139 0.257 1000
Water 40.6 360 1000
Soil 59.1 720 1000
Sediment 0.156 3.24e+003 0
Persistence Time: 181 hr