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CAS Number: 153175-57-6
SMILES : O=C1CCC(CC=CCC=CCC)O1
CHEM : 5-[(2E,5E)-octa-2,5-dien-1-yl]dihydrofuran-2(3H)-one
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000675 (Modified Grain method)
VP (Pa, 25 deg C) : 0.09 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 101.4
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.077 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.66E-004 atm-m3/mole (7.76E+001 Pa-m3/mole)
Group Method: 3.30E-005 atm-m3/mole (3.34E+000 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: 1.702E-006 atm-m3/mole (1.724E-001 Pa-m3/mole)
VP: 0.000675 mm Hg (source: MPBPVP)
WS: 101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -1.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.624
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9377
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2084 (weeks )
Biowin4 (Primary Survey Model) : 4.0655 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7032
Biowin6 (MITI Non-Linear Model): 0.7556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1939
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): 0.09 Pa (0.000675 mm Hg)
Log Koa (Koawin est ): 4.624
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.33E-005
Octanol/air (Koa) model: 1.03E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0012
Mackay model : 0.00266
Octanol/air (Koa) model: 8.26E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.1218 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 135.3218 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.069 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00193 (Junge-Pankow, Mackay avg)
8.26E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 384.8 L/kg (Kow method)
Log Koc: 2.585 (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 = 1.725 (BCF = 53.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8848 days (HL = 0.1304 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.588 (BCF = 38.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.588 (BAF = 38.74)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 3.3E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 26.15 hours (1.09 days)
Half-Life from Model Lake : 402.2 hours (16.76 days)
Removal In Wastewater Treatment:
Total removal: 8.46 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.65 percent
Total to Air: 1.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0834 0.708 1000
Water 23.5 360 1000
Soil 75.8 720 1000
Sediment 0.631 3.24e+003 0
Persistence Time: 446 hr