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: 77636-08-9
SMILES : CC(=C)C(Cc1c(cc2c(c1OC)C=CC(=O)O2)OC)O
CHEM :
MOL FOR: C16 H18 O5
MOL WT : 290.32
------------------------------ 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) = 2.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 432.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.59E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-007 (Modified Grain method)
Subcooled liquid VP: 2.08E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.77E-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): 290
log Kow used: 2.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 106.83 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-012 atm-m3/mole (2.72E-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: 9.998E-013 atm-m3/mole (1.013E-007 Pa-m3/mole)
VP: 7.59E-010 mm Hg (source: MPBPVP)
WS: 290 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (KowWin est)
Log Kaw used: -9.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2607
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6667 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8730 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6716
Biowin6 (MITI Non-Linear Model): 0.5765
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5809
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): 2.77E-006 Pa (2.08E-008 mm Hg)
Log Koa (Koawin est ): 12.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08
Octanol/air (Koa) model: 0.832
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.989
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 274.1157 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.094 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec
Half-Life = 0.347 Days (at 7E11 mol/cm3)
Half-Life = 8.335 Hrs
Fraction sorbed to airborne particulates (phi):
0.982 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 66.92 L/kg (MCI method)
Log Koc: 1.826 (MCI method)
Koc : 95.82 L/kg (Kow method)
Log Koc: 1.981 (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 = 1.106 (BCF = 12.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3360 days (HL = 0.04613 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.081 (BCF = 12.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.081 (BAF = 12.04)
log Kow used: 2.57 (estimated)
Volatilization from Water:
Henry LC: 2.68E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.722E+008 hours (1.551E+007 days)
Half-Life from Model Lake : 4.061E+009 hours (1.692E+008 days)
Removal In Wastewater Treatment:
Total removal: 3.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.21 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 0.00117 0.842 1000
Water 19.7 900 1000
Soil 80.2 1.8e+003 1000
Sediment 0.101 8.1e+003 0
Persistence Time: 1.5e+003 hr