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CAS Number: 482-25-7
SMILES : CC(C)(C(COc1c2c(c(c3c1OC(=O)C=C3)OC)cco2)O)O
CHEM :
MOL FOR: C17 H18 O7
MOL WT : 334.33
------------------------------ 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) = 1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 498.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.21E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.62E-011 (Modified Grain method)
Subcooled liquid VP: 6.95E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.27E-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): 421.7
log Kow used: 1.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1166.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.84E-015 atm-m3/mole (9.97E-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: 7.521E-016 atm-m3/mole (7.621E-011 Pa-m3/mole)
VP: 7.21E-013 mm Hg (source: MPBPVP)
WS: 422 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (KowWin est)
Log Kaw used: -12.395 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0012
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4322 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7246 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7093
Biowin6 (MITI Non-Linear Model): 0.5135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4460
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): 9.27E-009 Pa (6.95E-011 mm Hg)
Log Koa (Koawin est ): 13.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 324
Octanol/air (Koa) model: 18.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 252.1675 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.509 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.31 L/kg (MCI method)
Log Koc: 1.212 (MCI method)
Koc : 9.27 L/kg (Kow method)
Log Koc: 0.967 (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 = 0.386 (BCF = 2.431 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1883 days (HL = 0.006481 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.163 (BCF = 1.457)
Log BAF Arnot-Gobas method (upper trophic) = 0.163 (BAF = 1.457)
log Kow used: 1.48 (estimated)
Volatilization from Water:
Henry LC: 9.84E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.088E+011 hours (4.533E+009 days)
Half-Life from Model Lake : 1.187E+012 hours (4.945E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.00188 0.945 1000
Water 31.2 900 1000
Soil 68.8 1.8e+003 1000
Sediment 0.0837 8.1e+003 0
Persistence Time: 1.2e+003 hr