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CAS Number: 1151-98-0
SMILES : c1cc(ccc1c2ccc3c(cc(cc3o2(CL))O)O)O
CHEM :
MOL FOR: C15 H11 CL1 O4
MOL WT : 290.71
------------------------------ 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) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.83E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.78E-009 (Modified Grain method)
Subcooled liquid VP: 4E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.34E-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): 33.63
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.074 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: 6.631E-013 atm-m3/mole (6.719E-008 Pa-m3/mole)
VP: 5.83E-011 mm Hg (source: MPBPVP)
WS: 33.6 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) : 0.9566
Biowin2 (Non-Linear Model) : 0.8329
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7259 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5474 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1057
Biowin6 (MITI Non-Linear Model): 0.0311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3148
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): 5.33E-007 Pa (4E-009 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.63
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.3997 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.580 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (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 : 1.963E+005 L/kg (MCI method)
Log Koc: 5.293 (MCI method)
Koc : 3121 L/kg (Kow method)
Log Koc: 3.494 (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 = 2.137 (BCF = 137 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0028 days (HL = 0.009935 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.823 (BCF = 6.657)
Log BAF Arnot-Gobas method (upper trophic) = 0.823 (BAF = 6.657)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 6.63E-013 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.505E+009 hours (6.273E+007 days)
Half-Life from Model Lake : 1.642E+010 hours (6.843E+008 days)
Removal In Wastewater Treatment:
Total removal: 19.74 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.50 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 0.000855 1.16 1000
Water 4.54 900 1000
Soil 54.4 1.8e+003 1000
Sediment 41 8.1e+003 0
Persistence Time: 2.96e+003 hr