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CAS Number: 86682-61-3
SMILES : CCOC(C)(C)C=Cc1c(cc2c(c1)C=CC(=O)O2)OC
CHEM :
MOL FOR: C17 H20 O4
MOL WT : 288.35
------------------------------ 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) = 3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 407.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.53E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.71E-005 (Modified Grain method)
Subcooled liquid VP: 5.6E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000747 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.57
log Kow used: 3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.696 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.05E-009 atm-m3/mole (9.17E-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: 9.192E-009 atm-m3/mole (9.314E-004 Pa-m3/mole)
VP: 3.53E-007 mm Hg (source: MPBPVP)
WS: 14.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (KowWin est)
Log Kaw used: -6.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.932
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3851
Biowin2 (Non-Linear Model) : 0.5223
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4233 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5746 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5546
Biowin6 (MITI Non-Linear Model): 0.2939
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1828
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): 0.000747 Pa (5.6E-006 mm Hg)
Log Koa (Koawin est ): 9.932
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00402
Octanol/air (Koa) model: 0.0021
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.127
Mackay model : 0.243
Octanol/air (Koa) model: 0.144
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.2379 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 102.8379 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.348 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.185 (Junge-Pankow, Mackay avg)
0.144 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 866.9 L/kg (MCI method)
Log Koc: 2.938 (MCI method)
Koc : 576.5 L/kg (Kow method)
Log Koc: 2.761 (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 = 1.980 (BCF = 95.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3483 days (HL = 0.4484 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.082 (BCF = 120.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.082 (BAF = 120.9)
log Kow used: 3.50 (estimated)
Volatilization from Water:
Henry LC: 9.05E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.099E+005 hours (4577 days)
Half-Life from Model Lake : 1.199E+006 hours (4.994E+004 days)
Removal In Wastewater Treatment:
Total removal: 13.03 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.85 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 0.0419 2.06 1000
Water 14.9 900 1000
Soil 84.3 1.8e+003 1000
Sediment 0.717 8.1e+003 0
Persistence Time: 1.36e+003 hr