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CAS Number: 4941-78-0
SMILES : C1CCCCCC(=O)OCCC=CCCCC1
CHEM : (13E)-1-oxacyclohexadec-13-en-2-one
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00705 (Modified Grain method)
Subcooled liquid VP: 5.49E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00732 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.859
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.842 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-003 atm-m3/mole (2.06E+002 Pa-m3/mole)
Group Method: 2.13E-004 atm-m3/mole (2.16E+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: 8.925E-006 atm-m3/mole (9.043E-001 Pa-m3/mole)
VP: 5.29E-005 mm Hg (source: MPBPVP)
WS: 1.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -1.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.959
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8082
Biowin2 (Non-Linear Model) : 0.9760
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8126 (weeks )
Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5958
Biowin6 (MITI Non-Linear Model): 0.7282
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5793
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): 0.00732 Pa (5.49E-005 mm Hg)
Log Koa (Koawin est ): 5.959
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00041
Octanol/air (Koa) model: 2.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0146
Mackay model : 0.0317
Octanol/air (Koa) model: 1.79E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.1963 E-12 cm3/molecule-sec
Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.778 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.0232 (Junge-Pankow, Mackay avg)
1.79E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4770 L/kg (MCI method)
Log Koc: 3.679 (MCI method)
Koc : 3621 L/kg (Kow method)
Log Koc: 3.559 (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 = 2.888 (BCF = 772 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0560 days (HL = 0.8791 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.545 (BCF = 350.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.546 (BAF = 351.6)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.819 hours
Half-Life from Model Lake : 192.9 hours (8.039 days)
Removal In Wastewater Treatment:
Total removal: 74.55 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 71.76 percent
Total to Air: 2.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.139 0.992 1000
Water 18.6 360 1000
Soil 78.5 720 1000
Sediment 2.73 3.24e+003 0
Persistence Time: 437 hr