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CAS Number: 18466-51-8
SMILES : c1cc(ccc1c2c(cc3c(cc(cc3o2(CL))O)O)OC4C(C(C(C(O4)CO)O)O)O)O
CHEM :
MOL FOR: C21 H21 CL1 O10
MOL WT : 468.85
------------------------------ 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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 721.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 316.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.83E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.77E-020 (Modified Grain method)
Subcooled liquid VP: 5.34E-019 mm Hg (25 deg C, Mod-Grain method)
: 7.12E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 366.3
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.065e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 4.766E-025 atm-m3/mole (4.829E-020 Pa-m3/mole)
VP: 2.83E-022 mm Hg (source: MPBPVP)
WS: 366 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2912
Biowin2 (Non-Linear Model) : 0.9143
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9053 (weeks )
Biowin4 (Primary Survey Model) : 3.8756 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5204
Biowin6 (MITI Non-Linear Model): 0.0244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0853
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): 7.12E-017 Pa (5.34E-019 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.21E+010
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 283.4355 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.171 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.122E+004 L/kg (MCI method)
Log Koc: 4.050 (MCI method)
Koc : 18.18 L/kg (Kow method)
Log Koc: 1.259 (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 = 0.238 (BCF = 1.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.7429 days (HL = 0.0001807 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.258)
Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.258)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 4.77E-025 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.66E+021 hours (1.108E+020 days)
Half-Life from Model Lake : 2.902E+022 hours (1.209E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 3.32e-005 0.906 1000
Water 14.9 360 1000
Soil 80.1 720 1000
Sediment 4.97 3.24e+003 0
Persistence Time: 820 hr