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CAS Number: 30563-61-2
SMILES : CCCC1=CC(=O)Oc2c1c3c(CC(O3)C(C)(C)O)c(c2C(=O)CCC)O
CHEM :
MOL FOR: C21 H26 O6
MOL WT : 374.44
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 533.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56E-011 (Modified Grain method)
Subcooled liquid VP: 1.78E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.37E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.61
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 250.19 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-014 atm-m3/mole (2.01E-009 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: 5.433E-015 atm-m3/mole (5.505E-010 Pa-m3/mole)
VP: 1.17E-013 mm Hg (source: MPBPVP)
WS: 10.6 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: -12.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.430
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8688
Biowin2 (Non-Linear Model) : 0.9654
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2007 (months )
Biowin4 (Primary Survey Model) : 3.4091 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5490
Biowin6 (MITI Non-Linear Model): 0.2272
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1704
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): 2.37E-009 Pa (1.78E-011 mm Hg)
Log Koa (Koawin est ): 16.430
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E+003
Octanol/air (Koa) model: 6.61E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 275.0000 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.004 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 492.5 L/kg (MCI method)
Log Koc: 2.692 (MCI method)
Koc : 1849 L/kg (Kow method)
Log Koc: 3.267 (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 = 1.946 (BCF = 88.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8441 days (HL = 0.01432 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 1.99E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.693E+010 hours (2.372E+009 days)
Half-Life from Model Lake : 6.211E+011 hours (2.588E+010 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 0.0054 0.638 1000
Water 11.9 1.44e+003 1000
Soil 87.8 2.88e+003 1000
Sediment 0.359 1.3e+004 0
Persistence Time: 2.24e+003 hr