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CAS Number: 194934-66-2
SMILES : CC(CCC=C(C)CCC=C(C)C)CC=O
CHEM :
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 5.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00287 (Modified Grain method)
VP (Pa, 25 deg C) : 0.383 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3529
log Kow used: 5.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5652 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.91E-003 atm-m3/mole (2.95E+002 Pa-m3/mole)
Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 2.380E-003 atm-m3/mole (2.411E+002 Pa-m3/mole)
VP: 0.00287 mm Hg (source: MPBPVP)
WS: 0.353 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.83 (KowWin est)
Log Kaw used: -0.925 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.755
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9263
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7301 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7235 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6724
Biowin6 (MITI Non-Linear Model): 0.7373
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4574
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): 0.383 Pa (0.00287 mm Hg)
Log Koa (Koawin est ): 6.755
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.84E-006
Octanol/air (Koa) model: 1.4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000283
Mackay model : 0.000627
Octanol/air (Koa) model: 0.000112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 210.1625 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.611 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):
0.000455 (Junge-Pankow, Mackay avg)
0.000112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 861 L/kg (MCI method)
Log Koc: 2.935 (MCI method)
Koc : 8328 L/kg (Kow method)
Log Koc: 3.921 (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 v3.01):
Log BCF from regression-based method = 3.512 (BCF = 3250 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0380 days (HL = 10.91 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.529 (BCF = 3382)
Log BAF Arnot-Gobas method (upper trophic) = 4.122 (BAF = 1.323e+004)
log Kow used: 5.83 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.672 hours
Half-Life from Model Lake : 165.1 hours (6.879 days)
Removal In Wastewater Treatment:
Total removal: 91.38 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.10 percent
Total to Air: 0.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0247 0.254 1000
Water 12.9 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.596 8.1e+003 0
Persistence Time: 806 hr