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CAS Number: 504394-57-4
SMILES : Cc1cc(c(cc1)C(C)C)OC(=O)C=Cc2cc(c(c(c2)OC)OC)OC
CHEM :
MOL FOR: C22 H26 O5
MOL WT : 370.45
------------------------------ 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) = 5.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.61E-006 (Modified Grain method)
Subcooled liquid VP: 6.33E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.43E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2102
log Kow used: 5.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.022042 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.80E-010 atm-m3/mole (6.89E-005 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: 4.545E-008 atm-m3/mole (4.605E-003 Pa-m3/mole)
VP: 1.96E-008 mm Hg (source: MPBPVP)
WS: 0.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.09 (KowWin est)
Log Kaw used: -7.556 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.646
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2504
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1967 (months )
Biowin4 (Primary Survey Model) : 3.6365 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6267
Biowin6 (MITI Non-Linear Model): 0.3941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0668
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): 8.44E-005 Pa (6.33E-007 mm Hg)
Log Koa (Koawin est ): 12.646
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0355
Octanol/air (Koa) model: 1.09
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.562
Mackay model : 0.74
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 223.8248 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 226.4848 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.651 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.603E+004 L/kg (MCI method)
Log Koc: 4.663 (MCI method)
Koc : 6120 L/kg (Kow method)
Log Koc: 3.787 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.030E-001 L/mol-sec
Kb Half-Life at pH 8: 77.872 days
Kb Half-Life at pH 7: 2.132 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.024 (BCF = 1057 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1863 days (HL = 0.6512 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.422 (BCF = 264.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.423 (BAF = 265.1)
log Kow used: 5.09 (estimated)
Volatilization from Water:
Henry LC: 6.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.657E+006 hours (6.905E+004 days)
Half-Life from Model Lake : 1.808E+007 hours (7.533E+005 days)
Removal In Wastewater Treatment:
Total removal: 80.36 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.67 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 0.00527 1.1 1000
Water 6.56 1.44e+003 1000
Soil 71.1 2.88e+003 1000
Sediment 22.3 1.3e+004 0
Persistence Time: 3.14e+003 hr