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CAS Number: 197799-63-6
SMILES : CC(C)C(=CC1=C(C23CCCC(C2C(C1(=O))OC3(=O))(C)C)C(=O)O)C(=O)OC
CHEM :
MOL FOR: C21 H26 O7
MOL WT : 390.44
------------------------------ 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) = 4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.01E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.01E-009 (Modified Grain method)
Subcooled liquid VP: 4.44E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.92E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.111
log Kow used: 4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8845 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.92E-015 atm-m3/mole (8.02E-010 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: 1.392E-011 atm-m3/mole (1.410E-006 Pa-m3/mole)
VP: 3.01E-011 mm Hg (source: MPBPVP)
WS: 1.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (KowWin est)
Log Kaw used: -12.490 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.050
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6217
Biowin2 (Non-Linear Model) : 0.9143
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5347 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7988 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7138
Biowin6 (MITI Non-Linear Model): 0.3519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6122
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): 5.92E-007 Pa (4.44E-009 mm Hg)
Log Koa (Koawin est ): 17.050
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.07
Octanol/air (Koa) model: 2.75E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.1655 E-12 cm3/molecule-sec
Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.665 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 105 L/kg (MCI method)
Log Koc: 2.021 (MCI method)
Koc : 552.6 L/kg (Kow method)
Log Koc: 2.742 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
Kb Half-Life at pH 8: 10.614 years
Kb Half-Life at pH 7: 106.143 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9596 days (HL = 0.1097 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.670 (BCF = 46.75)
Log BAF Arnot-Gobas method (upper trophic) = 1.670 (BAF = 46.75)
log Kow used: 4.56 (estimated)
Volatilization from Water:
Henry LC: 7.92E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.461E+011 hours (6.086E+009 days)
Half-Life from Model Lake : 1.594E+012 hours (6.64E+010 days)
Removal In Wastewater Treatment:
Total removal: 59.15 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 58.60 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 2.01e-005 2.64 1000
Water 17 900 1000
Soil 82.9 1.8e+003 1000
Sediment 0.118 8.1e+003 0
Persistence Time: 1.61e+003 hr