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: 189308-10-9
SMILES : CC1(C(Cc2c(c(c(cc2O1)OC)C(=O)C=Cc3ccc(cc3)O)O)O)C
CHEM :
MOL FOR: C21 H22 O6
MOL WT : 370.41
------------------------------ 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) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-011 (Modified Grain method)
Subcooled liquid VP: 2.08E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.78E-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): 27.04
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1705.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.60E-019 atm-m3/mole (4.66E-014 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: 2.541E-015 atm-m3/mole (2.575E-010 Pa-m3/mole)
VP: 1.41E-013 mm Hg (source: MPBPVP)
WS: 27 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -16.726 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1029
Biowin2 (Non-Linear Model) : 0.9729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2277 (months )
Biowin4 (Primary Survey Model) : 3.4322 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4870
Biowin6 (MITI Non-Linear Model): 0.1363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1850
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-009 Pa (2.08E-011 mm Hg)
Log Koa (Koawin est ): 20.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E+003
Octanol/air (Koa) model: 1.01E+008
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 = 252.3214 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 254.9814 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.509 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 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 : 1717 L/kg (MCI method)
Log Koc: 3.235 (MCI method)
Koc : 2025 L/kg (Kow method)
Log Koc: 3.306 (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 = 1.652 (BCF = 44.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1531 days (HL = 0.07029 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.470 (BCF = 29.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.470 (BAF = 29.51)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 4.6E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.45E+015 hours (1.021E+014 days)
Half-Life from Model Lake : 2.672E+016 hours (1.113E+015 days)
Removal In Wastewater Treatment:
Total removal: 25.31 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.02 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 1.41e-007 0.979 1000
Water 8.99 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 1.05 1.3e+004 0
Persistence Time: 2.85e+003 hr