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CAS Number: 87255-09-2
SMILES : CC(=C)C1CCC(C2=C1C(=O)C(=C(C2(=O))OC)OC)(C)C=C
CHEM :
MOL FOR: C18 H22 O4
MOL WT : 302.37
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000163 (Modified Grain method)
Subcooled liquid VP: 2.31E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00308 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.347
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 200.28 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-009 atm-m3/mole (3.66E-004 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: 2.068E-007 atm-m3/mole (2.096E-002 Pa-m3/mole)
VP: 1.22E-006 mm Hg (source: MPBPVP)
WS: 2.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -6.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2614
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2565 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1941 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2031
Biowin6 (MITI Non-Linear Model): 0.0221
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6829
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): 0.00308 Pa (2.31E-005 mm Hg)
Log Koa (Koawin est ): 11.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000974
Octanol/air (Koa) model: 0.0364
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.034
Mackay model : 0.0723
Octanol/air (Koa) model: 0.744
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.1225 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.060 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.887500 E-17 cm3/molecule-sec
Half-Life = 0.166 Days (at 7E11 mol/cm3)
Half-Life = 3.993 Hrs
Fraction sorbed to airborne particulates (phi):
0.0531 (Junge-Pankow, Mackay avg)
0.744 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1887 L/kg (MCI method)
Log Koc: 3.276 (MCI method)
Koc : 1.107E+004 L/kg (Kow method)
Log Koc: 4.044 (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 = 2.529 (BCF = 338.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6432 days (HL = 4.398 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.001 (BCF = 1003)
Log BAF Arnot-Gobas method (upper trophic) = 3.010 (BAF = 1022)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 3.61E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.82E+005 hours (1.175E+004 days)
Half-Life from Model Lake : 3.077E+006 hours (1.282E+005 days)
Removal In Wastewater Treatment:
Total removal: 47.43 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 46.97 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.019 1.38 1000
Water 13.4 900 1000
Soil 85.2 1.8e+003 1000
Sediment 1.42 8.1e+003 0
Persistence Time: 1.51e+003 hr