This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 11017-56-4
SMILES : CC1=CC(OC1(=O))OC=C2C3CC4=C(C3OC2(=O))C(CCC4O)(C)C
CHEM :
MOL FOR: C19 H22 O6
MOL WT : 346.38
------------------------------ 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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 517.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.66E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.21E-011 (Modified Grain method)
Subcooled liquid VP: 5.35E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.13E-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): 1030
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 956.62 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Methacrylates
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.78E-013 atm-m3/mole (6.87E-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: 2.062E-016 atm-m3/mole (2.089E-011 Pa-m3/mole)
VP: 4.66E-013 mm Hg (source: MPBPVP)
WS: 1.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -10.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.097
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5584
Biowin2 (Non-Linear Model) : 0.9015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6533 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7722 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7219
Biowin6 (MITI Non-Linear Model): 0.2732
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1331
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): 7.13E-009 Pa (5.35E-011 mm Hg)
Log Koa (Koawin est ): 12.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 421
Octanol/air (Koa) model: 0.307
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.961
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 207.3621 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.619 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 61.140621 E-17 cm3/molecule-sec
Half-Life = 0.019 Days (at 7E11 mol/cm3)
Half-Life = 26.991 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.961 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.17 L/kg (MCI method)
Log Koc: 1.955 (MCI method)
Koc : 13.92 L/kg (Kow method)
Log Koc: 1.144 (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 = 0.680 (BCF = 4.786 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9379 days (HL = 0.01154 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.263 (BCF = 1.832)
Log BAF Arnot-Gobas method (upper trophic) = 0.263 (BAF = 1.832)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 6.78E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.607E+009 hours (6.697E+007 days)
Half-Life from Model Lake : 1.753E+010 hours (7.305E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.015 0.33 1000
Water 24 900 1000
Soil 75.9 1.8e+003 1000
Sediment 0.15 8.1e+003 0
Persistence Time: 967 hr