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CAS Number: 149183-75-5
SMILES : CC=C(C(=O))C(CC(=O))CC(=O)OCCc1cc(c(cc1)O)O
CHEM :
MOL FOR: C17 H20 O6
MOL WT : 320.35
------------------------------ 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) = 1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.6E-008 (Modified Grain method)
Subcooled liquid VP: 7.32E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.76E-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): 954.7
log Kow used: 1.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64915 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Aldehydes (Poly)
Vinyl/Allyl Aldehydes
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-019 atm-m3/mole (3.99E-014 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: 5.298E-014 atm-m3/mole (5.368E-009 Pa-m3/mole)
VP: 1.2E-010 mm Hg (source: MPBPVP)
WS: 955 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (KowWin est)
Log Kaw used: -16.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6248
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7140 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0186 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1272
Biowin6 (MITI Non-Linear Model): 0.9749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7655
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): 9.76E-007 Pa (7.32E-009 mm Hg)
Log Koa (Koawin est ): 18.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07
Octanol/air (Koa) model: 1.05E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.1220 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.929 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.67 L/kg (MCI method)
Log Koc: 1.640 (MCI method)
Koc : 56.55 L/kg (Kow method)
Log Koc: 1.752 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.078E-002 L/mol-sec
Kb Half-Life at pH 8: 1.057 years
Kb Half-Life at pH 7: 10.570 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.880 (BCF = 7.581 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5684 days (HL = 0.002701 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.286 (BCF = 1.932)
Log BAF Arnot-Gobas method (upper trophic) = 0.286 (BAF = 1.932)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 3.94E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.66E+015 hours (1.108E+014 days)
Half-Life from Model Lake : 2.901E+016 hours (1.209E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 5.9e-010 1.72 1000
Water 22.5 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.0899 8.1e+003 0
Persistence Time: 1.43e+003 hr