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: 14685-06-4
SMILES : O=C1Oc3c(C=C1)c(OCC(O)C(C)C)c2ccoc2c3
CHEM :
MOL FOR: C16 H16 O5
MOL WT : 288.30
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.66E-008 (Modified Grain method)
Subcooled liquid VP: 8.79E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 345.8
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 144.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.55E-012 atm-m3/mole (4.61E-007 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: 3.006E-013 atm-m3/mole (3.046E-008 Pa-m3/mole)
VP: 2.74E-010 mm Hg (source: MPBPVP)
WS: 346 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -9.730 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.220
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0751
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8041 (weeks )
Biowin4 (Primary Survey Model) : 3.8673 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5405
Biowin6 (MITI Non-Linear Model): 0.4163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4205
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): 1.17E-006 Pa (8.79E-009 mm Hg)
Log Koa (Koawin est ): 12.220
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56
Octanol/air (Koa) model: 0.407
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.97
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.6923 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.021 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.97 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 354.3 L/kg (MCI method)
Log Koc: 2.549 (MCI method)
Koc : 76.08 L/kg (Kow method)
Log Koc: 1.881 (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 = 1.056 (BCF = 11.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5605 days (HL = 0.02751 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.898 (BCF = 7.914)
Log BAF Arnot-Gobas method (upper trophic) = 0.898 (BAF = 7.914)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 4.55E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.185E+008 hours (9.104E+006 days)
Half-Life from Model Lake : 2.383E+009 hours (9.931E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.97 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 0.0091 1.77 1000
Water 17.4 360 1000
Soil 82.3 720 1000
Sediment 0.259 3.24e+003 0
Persistence Time: 747 hr