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CAS Number: 24394-09-0
SMILES : C12OC(=O)C(=C)C1C(OC(=O)C(=C)C(O)CO)CC(C)=CCCC(CO)=C2
CHEM :
MOL FOR: C20 H26 O7
MOL WT : 378.43
------------------------------ 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) = 0.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 551.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-012 (Modified Grain method)
MP (exp database): 143 deg C
Subcooled liquid VP: 3.83E-013 mm Hg (25 deg C, Mod-Grain method)
: 5.11E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 714.8
log Kow used: 0.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13650 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.59E-014 atm-m3/mole (6.68E-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: 1.707E-017 atm-m3/mole (1.729E-012 Pa-m3/mole)
VP: 2.45E-014 mm Hg (source: MPBPVP)
WS: 715 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.90 (KowWin est)
Log Kaw used: -11.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3919
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1232 (weeks )
Biowin4 (Primary Survey Model) : 4.1480 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9394
Biowin6 (MITI Non-Linear Model): 0.6850
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7018
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): 5.11E-011 Pa (3.83E-013 mm Hg)
Log Koa (Koawin est ): 12.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.87E+004
Octanol/air (Koa) model: 0.724
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.983
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.4420 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.538 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.275002 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.694 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.983 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 107.4 L/kg (MCI method)
Log Koc: 2.031 (MCI method)
Koc : 2.943 L/kg (Kow method)
Log Koc: 0.469 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.461E-005 L/mol-sec
Kb Half-Life at pH 8: 294.369 years
Kb Half-Life at pH 7: 2943.688 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) = -2.2684 days (HL = 0.00539 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.037)
Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.037)
log Kow used: 0.90 (estimated)
Volatilization from Water:
Henry LC: 6.59E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.728E+010 hours (7.201E+008 days)
Half-Life from Model Lake : 1.885E+011 hours (7.856E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.0241 0.242 1000
Water 27.2 360 1000
Soil 72.6 720 1000
Sediment 0.167 3.24e+003 0
Persistence Time: 457 hr