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CAS Number: 606-06-4
SMILES : CC1=C(C(=O)C(=C(C1(=O))OC)OC)CC=C(C)CCC=C(C)C
CHEM :
MOL FOR: C19 H26 O4
MOL WT : 318.42
------------------------------ 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) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 420.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.74E-005 (Modified Grain method)
Subcooled liquid VP: 6.48E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000864 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4891
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 116.57 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 : 1.79E-008 atm-m3/mole (1.81E-003 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: 2.399E-007 atm-m3/mole (2.430E-002 Pa-m3/mole)
VP: 2.8E-007 mm Hg (source: MPBPVP)
WS: 0.489 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -6.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.166
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0851
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4332 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3244 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1664
Biowin6 (MITI Non-Linear Model): 0.0229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0087
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): 0.000864 Pa (6.48E-006 mm Hg)
Log Koa (Koawin est ): 11.166
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00347
Octanol/air (Koa) model: 0.036
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.111
Mackay model : 0.217
Octanol/air (Koa) model: 0.742
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.4826 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.596 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 97.768753 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 16.879 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.164 (Junge-Pankow, Mackay avg)
0.742 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3480 L/kg (MCI method)
Log Koc: 3.542 (MCI method)
Koc : 2.667E+004 L/kg (Kow method)
Log Koc: 4.426 (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 = 2.983 (BCF = 960.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5251 days (HL = 3.351 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.078 (BCF = 1198)
Log BAF Arnot-Gobas method (upper trophic) = 3.103 (BAF = 1267)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 1.79E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.837E+004 hours (2432 days)
Half-Life from Model Lake : 6.369E+005 hours (2.654E+004 days)
Removal In Wastewater Treatment:
Total removal: 78.63 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.95 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 0.0094 0.228 1000
Water 16.9 900 1000
Soil 79.7 1.8e+003 1000
Sediment 3.36 8.1e+003 0
Persistence Time: 1.11e+003 hr