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: 133838-65-0
SMILES : c1cc2c(cc1C=CCO)OC(C(O2)c3cc(c(cc3)O)O)CO
CHEM :
MOL FOR: C18 H18 O6
MOL WT : 330.34
------------------------------ 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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 529.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.74E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 6.32E-012 (Modified Grain method)
Subcooled liquid VP: 6.85E-012 mm Hg (25 deg C, Mod-Grain method)
: 9.14E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 701.4
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7501 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-020 atm-m3/mole (1.05E-015 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: 2.937E-017 atm-m3/mole (2.976E-012 Pa-m3/mole)
VP: 4.74E-014 mm Hg (source: MPBPVP)
WS: 701 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -18.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.301
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4032
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7856 (weeks )
Biowin4 (Primary Survey Model) : 3.8637 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7338
Biowin6 (MITI Non-Linear Model): 0.5962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0240
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): 9.13E-010 Pa (6.85E-012 mm Hg)
Log Koa (Koawin est ): 20.301
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.28E+003
Octanol/air (Koa) model: 4.91E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.6301 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 176.2301 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.728 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 294.4 L/kg (MCI method)
Log Koc: 2.469 (MCI method)
Koc : 41.24 L/kg (Kow method)
Log Koc: 1.615 (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 = 0.682 (BCF = 4.804 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9638 days (HL = 0.01087 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.417 (BCF = 2.613)
Log BAF Arnot-Gobas method (upper trophic) = 0.417 (BAF = 2.613)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 1.04E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.023E+017 hours (4.263E+015 days)
Half-Life from Model Lake : 1.116E+018 hours (4.651E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 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 3.57e-008 1.1 1000
Water 17.2 360 1000
Soil 82.6 720 1000
Sediment 0.221 3.24e+003 0
Persistence Time: 770 hr