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CAS Num: 054082-68-7
SMILES : O=CC(CCC=C(CCC=C(C)C)C)C
CHEM : 5,9-Undecadienal, 2,6,10-trimethyl-
MOL FOR: C14 H24 O1
MOL WT : 208.35
------------------------------ 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) = 5.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 277.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00624 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.832 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.099
log Kow used: 5.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.956 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-003 atm-m3/mole (2.22E+002 Pa-m3/mole)
Group Method: 3.70E-004 atm-m3/mole (3.75E+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: 1.557E-003 atm-m3/mole (1.577E+002 Pa-m3/mole)
VP: 0.00624 mm Hg (source: MPBPVP)
WS: 1.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.34 (KowWin est)
Log Kaw used: -1.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.388
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9330
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7611 (weeks )
Biowin4 (Primary Survey Model) : 3.7438 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6647
Biowin6 (MITI Non-Linear Model): 0.7325
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4314
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): 0.869 Pa (0.00652 mm Hg)
Log Koa (Koawin est ): 6.388
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.45E-006
Octanol/air (Koa) model: 6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000125
Mackay model : 0.000276
Octanol/air (Koa) model: 4.8E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.2149 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.625 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):
0.0002 (Junge-Pankow, Mackay avg)
4.8E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 472.4 L/kg (MCI method)
Log Koc: 2.674 (MCI method)
Koc : 4462 L/kg (Kow method)
Log Koc: 3.650 (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 = 3.188 (BCF = 1541 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8988 days (HL = 7.922 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.414 (BCF = 2591)
Log BAF Arnot-Gobas method (upper trophic) = 3.606 (BAF = 4033)
log Kow used: 5.34 (estimated)
Volatilization from Water:
Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.757 hours
Half-Life from Model Lake : 162 hours (6.751 days)
Removal In Wastewater Treatment:
Total removal: 86.32 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 84.20 percent
Total to Air: 1.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0474 0.255 1000
Water 20.4 360 1000
Soil 79.2 720 1000
Sediment 0.379 3.24e+003 0
Persistence Time: 377 hr