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CAS Number: 29902-01-0
SMILES : CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(OC2(=O))CC)C)O)O)C
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) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 556.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 239.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.5E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 6E-013 (Modified Grain method)
Subcooled liquid VP: 9.25E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.23E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 417.6
log Kow used: 1.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.399 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.83E-009 atm-m3/mole (2.86E-004 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: 4.542E-018 atm-m3/mole (4.602E-013 Pa-m3/mole)
VP: 4.5E-015 mm Hg (source: MPBPVP)
WS: 418 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (KowWin est)
Log Kaw used: -6.937 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.517
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2609
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0916 (weeks )
Biowin4 (Primary Survey Model) : 4.1024 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9188
Biowin6 (MITI Non-Linear Model): 0.8241
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2050
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.23E-010 Pa (9.25E-013 mm Hg)
Log Koa (Koawin est ): 8.517
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.43E+004
Octanol/air (Koa) model: 8.07E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00642
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.6886 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.516 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 444.892487 E-17 cm3/molecule-sec
Half-Life = 0.003 Days (at 7E11 mol/cm3)
Half-Life = 3.709 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00642 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.13 L/kg (MCI method)
Log Koc: 1.006 (MCI method)
Koc : 6.998 L/kg (Kow method)
Log Koc: 0.845 (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 = 0.709 (BCF = 5.117 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4643 days (HL = 0.003433 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.197 (BCF = 1.573)
Log BAF Arnot-Gobas method (upper trophic) = 0.197 (BAF = 1.573)
log Kow used: 1.58 (estimated)
Volatilization from Water:
Henry LC: 2.83E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.703E+005 hours (1.543E+004 days)
Half-Life from Model Lake : 4.04E+006 hours (1.683E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.00729 0.0583 1000
Water 39.2 360 1000
Soil 60.8 720 1000
Sediment 0.0884 3.24e+003 0
Persistence Time: 385 hr