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CAS Number:
SMILES : CCCCCC1=COC(CC1)(CCCCC)C=O
CHEM :
MOL FOR: C16 H28 O2
MOL WT : 252.40
------------------------------ 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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.78E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0104 (Modified Grain method)
Subcooled liquid VP: 0.000369 mm Hg (25 deg C, Mod-Grain method)
: 0.0492 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.072
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.343 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.88E-004 atm-m3/mole (6.97E+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: 2.410E-005 atm-m3/mole (2.442E+000 Pa-m3/mole)
VP: 7.78E-005 mm Hg (source: MPBPVP)
WS: 1.07 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: -1.551 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.621
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5976
Biowin2 (Non-Linear Model) : 0.9942
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0396 (weeks )
Biowin4 (Primary Survey Model) : 4.0552 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8835
Biowin6 (MITI Non-Linear Model): 0.9047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5331
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): 0.0492 Pa (0.000369 mm Hg)
Log Koa (Koawin est ): 6.621
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.1E-005
Octanol/air (Koa) model: 1.03E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0022
Mackay model : 0.00485
Octanol/air (Koa) model: 8.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 191.5858 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.670 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec
Half-Life = 0.031 Days (at 7E11 mol/cm3)
Half-Life = 44.639 Min
Fraction sorbed to airborne particulates (phi):
0.00353 (Junge-Pankow, Mackay avg)
8.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 490.1 L/kg (MCI method)
Log Koc: 2.690 (MCI method)
Koc : 2568 L/kg (Kow method)
Log Koc: 3.410 (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 = 1.638 (BCF = 43.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3422 days (HL = 2.199 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.920 (BCF = 832)
Log BAF Arnot-Gobas method (upper trophic) = 2.933 (BAF = 856.1)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 0.000688 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.973 hours
Half-Life from Model Lake : 165.6 hours (6.902 days)
Removal In Wastewater Treatment:
Total removal: 81.40 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 76.68 percent
Total to Air: 4.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.105 0.478 1000
Water 20.6 360 1000
Soil 78.9 720 1000
Sediment 0.395 3.24e+003 0
Persistence Time: 346 hr