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CAS Number: 4337-04-6
SMILES : CCCC(=O)OCC(C1C(=C(C(=O)O1)OC(=O)CCC)O)O
CHEM :
MOL FOR: C14 H20 O8
MOL WT : 316.31
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 457.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.55E-008 (Modified Grain method)
Subcooled liquid VP: 1.3E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.73E-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): 8.997e+004
log Kow used: -0.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9203.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.90E-013 atm-m3/mole (9.02E-008 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: 5.366E-016 atm-m3/mole (5.437E-011 Pa-m3/mole)
VP: 1.16E-010 mm Hg (source: MPBPVP)
WS: 9E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.53 (KowWin est)
Log Kaw used: -10.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4370
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2407 (weeks )
Biowin4 (Primary Survey Model) : 4.3372 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3343
Biowin6 (MITI Non-Linear Model): 0.9910
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4616
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): 1.73E-007 Pa (1.3E-009 mm Hg)
Log Koa (Koawin est ): 9.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 17.3
Octanol/air (Koa) model: 0.00199
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.6786 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.265 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.137 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.4763 L/kg (Kow method)
Log Koc: -0.322 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.154E-001 L/mol-sec
Kb Half-Life at pH 8: 69.490 days
Kb Half-Life at pH 7: 1.903 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) = -4.4826 days (HL = 3.292e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8987)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8987)
log Kow used: -0.53 (estimated)
Volatilization from Water:
Henry LC: 8.9E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.17E+009 hours (4.875E+007 days)
Half-Life from Model Lake : 1.276E+010 hours (5.318E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0131 3.81 1000
Water 30.8 360 1000
Soil 69.1 720 1000
Sediment 0.0693 3.24e+003 0
Persistence Time: 628 hr