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CAS Number: 3020-09-5
SMILES : c1cc(cc2c1cc(c(o2(CL))c3cc(c(c(c3)O)O)O)O)O
CHEM :
MOL FOR: C15 H11 CL1 O6
MOL WT : 322.70
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 540.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 231.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.13E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.85E-011 (Modified Grain method)
Subcooled liquid VP: 3.58E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.77E-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): 62.97
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.318 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 1.436E-015 atm-m3/mole (1.455E-010 Pa-m3/mole)
VP: 2.13E-013 mm Hg (source: MPBPVP)
WS: 63 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) : 1.1730
Biowin2 (Non-Linear Model) : 0.9512
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7679 (weeks )
Biowin4 (Primary Survey Model) : 3.5806 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1225
Biowin6 (MITI Non-Linear Model): 0.0259
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6671
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): 4.77E-009 Pa (3.58E-011 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 628
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 = 400.7000 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.219 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 : 3.371E+005 L/kg (MCI method)
Log Koc: 5.528 (MCI method)
Koc : 3383 L/kg (Kow method)
Log Koc: 3.529 (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 = 1.781 (BCF = 60.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.7287 days (HL = 0.0001868 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.299)
Log BAF Arnot-Gobas method (upper trophic) = 0.799 (BAF = 6.299)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 1.44E-015 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.323E+011 hours (3.051E+010 days)
Half-Life from Model Lake : 7.989E+012 hours (3.329E+011 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 0.000572 0.641 1000
Water 6.42 360 1000
Soil 51.1 720 1000
Sediment 42.5 3.24e+003 0
Persistence Time: 1.27e+003 hr