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: 194144-02-0
SMILES : CC1(C=Cc2c(O1)cc(cc2O)C=Cc3c(cc(cc3)O)O)C
CHEM :
MOL FOR: C19 H18 O4
MOL WT : 310.35
------------------------------ 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) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.04E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.72E-009 (Modified Grain method)
Subcooled liquid VP: 3.54E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.72E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.588
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6635 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.88E-018 atm-m3/mole (3.93E-013 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: 5.736E-012 atm-m3/mole (5.812E-007 Pa-m3/mole)
VP: 5.04E-011 mm Hg (source: MPBPVP)
WS: 3.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -15.800 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.550
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8952
Biowin2 (Non-Linear Model) : 0.8644
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4122 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4427 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3110
Biowin6 (MITI Non-Linear Model): 0.0763
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0084
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): 4.72E-007 Pa (3.54E-009 mm Hg)
Log Koa (Koawin est ): 20.550
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36
Octanol/air (Koa) model: 8.71E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 314.1720 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 321.7720 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.512 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.933 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.699999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 112.261 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 60.448 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.909E+005 L/kg (MCI method)
Log Koc: 5.281 (MCI method)
Koc : 1.285E+004 L/kg (Kow method)
Log Koc: 4.109 (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 = 2.799 (BCF = 629.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8006 days (HL = 0.1583 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.825 (BCF = 66.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.825 (BAF = 66.84)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 3.88E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.658E+014 hours (1.108E+013 days)
Half-Life from Model Lake : 2.9E+015 hours (1.208E+014 days)
Removal In Wastewater Treatment:
Total removal: 68.23 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.62 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 5.91e-009 0.569 1000
Water 4.56 900 1000
Soil 55.2 1.8e+003 1000
Sediment 40.3 8.1e+003 0
Persistence Time: 2.98e+003 hr