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CAS Number: 2948-76-7
SMILES : c1cc(cc2c1cc(c(o2(CL))c3ccc(c(c3)O)O)O)O
CHEM :
MOL FOR: C15 H11 CL1 O5
MOL WT : 306.70
------------------------------ 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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.59E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 4.79E-010 (Modified Grain method)
Subcooled liquid VP: 3.84E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.12E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 69.75
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36.978 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: 2.077E-014 atm-m3/mole (2.105E-009 Pa-m3/mole)
VP: 3.59E-012 mm Hg (source: MPBPVP)
WS: 69.8 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) : 1.0648
Biowin2 (Non-Linear Model) : 0.9079
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7469 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5640 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1141
Biowin6 (MITI Non-Linear Model): 0.0284
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4910
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): 5.12E-008 Pa (3.84E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 58.6
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 = 229.9270 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.558 Hrs
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 : 2.572E+005 L/kg (MCI method)
Log Koc: 5.410 (MCI method)
Koc : 2487 L/kg (Kow method)
Log Koc: 3.396 (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 = 1.820 (BCF = 66.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9305 days (HL = 0.001173 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.803 (BCF = 6.359)
Log BAF Arnot-Gobas method (upper trophic) = 0.803 (BAF = 6.359)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 2.08E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.937E+010 hours (2.057E+009 days)
Half-Life from Model Lake : 5.385E+011 hours (2.244E+010 days)
Removal In Wastewater Treatment:
Total removal: 8.62 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.47 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 0.000291 1.12 1000
Water 3.97 900 1000
Soil 52 1.8e+003 1000
Sediment 44 8.1e+003 0
Persistence Time: 3.14e+003 hr