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CAS Number: 72928-00-8
SMILES : O=CC(CC(=CCCC(C=C)C)C)C
CHEM : 4,9-Decadienal, 2,4,8-trimethyl-
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) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0298 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.97 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.765
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.506 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-003 atm-m3/mole (1.20E+002 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: 2.024E-003 atm-m3/mole (2.051E+002 Pa-m3/mole)
VP: 0.0298 mm Hg (source: MPBPVP)
WS: 3.77 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: -1.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9397
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7921 (weeks )
Biowin4 (Primary Survey Model) : 3.7640 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6183
Biowin6 (MITI Non-Linear Model): 0.7152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1721
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): 3.87 Pa (0.029 mm Hg)
Log Koa (Koawin est ): 6.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.76E-007
Octanol/air (Koa) model: 3.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.8E-005
Mackay model : 6.21E-005
Octanol/air (Koa) model: 2.51E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.1739 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.884 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.5E-005 (Junge-Pankow, Mackay avg)
2.51E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 271.3 L/kg (MCI method)
Log Koc: 2.433 (MCI method)
Koc : 2215 L/kg (Kow method)
Log Koc: 3.345 (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 = 2.830 (BCF = 676.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5053 days (HL = 3.201 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.035 (BCF = 1083)
Log BAF Arnot-Gobas method (upper trophic) = 3.048 (BAF = 1117)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 0.00118 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.114 hours
Half-Life from Model Lake : 139.9 hours (5.831 days)
Removal In Wastewater Treatment:
Total removal: 75.22 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 64.52 percent
Total to Air: 10.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.153 0.46 1000
Water 25.8 360 1000
Soil 73.7 720 1000
Sediment 0.31 3.24e+003 0
Persistence Time: 264 hr