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CAS Number: 58605-97-3
SMILES : O=CC=C(CCC=C(CC(C)C)C)C
CHEM : 2,6-Decadienal, 3,7,9-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) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0154 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.05 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.405
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.67 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 : 8.80E-004 atm-m3/mole (8.92E+001 Pa-m3/mole)
Group Method: 1.77E-004 atm-m3/mole (1.80E+001 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: 1.156E-003 atm-m3/mole (1.172E+002 Pa-m3/mole)
VP: 0.0154 mm Hg (source: MPBPVP)
WS: 3.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -1.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.294
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) : 0.6570
Biowin6 (MITI Non-Linear Model): 0.7277
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4054
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): 2.05 Pa (0.0154 mm Hg)
Log Koa (Koawin est ): 6.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-006
Octanol/air (Koa) model: 4.83E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-005
Mackay model : 0.000117
Octanol/air (Koa) model: 3.86E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.7632 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.918 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.350 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.48E-005 (Junge-Pankow, Mackay avg)
3.86E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 259.2 L/kg (MCI method)
Log Koc: 2.414 (MCI method)
Koc : 2391 L/kg (Kow method)
Log Koc: 3.378 (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 = 2.864 (BCF = 730.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7597 days (HL = 5.75 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.237 (BCF = 1726)
Log BAF Arnot-Gobas method (upper trophic) = 3.279 (BAF = 1903)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 0.000177 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.034 hours
Half-Life from Model Lake : 182.7 hours (7.613 days)
Removal In Wastewater Treatment:
Total removal: 73.32 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 70.76 percent
Total to Air: 1.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0793 0.465 1000
Water 22.5 360 1000
Soil 77.2 720 1000
Sediment 0.26 3.24e+003 0
Persistence Time: 386 hr