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: 64670-94-6
SMILES : COc1ccc(cc1O)c2ccc3c(cc(cc3o2(CL))O)O
CHEM :
MOL FOR: C16 H13 CL1 O5
MOL WT : 320.73
------------------------------ 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.82E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-009 (Modified Grain method)
Subcooled liquid VP: 8.17E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-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): 31.65
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.111 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: 1.176E-013 atm-m3/mole (1.192E-008 Pa-m3/mole)
VP: 8.82E-012 mm Hg (source: MPBPVP)
WS: 31.6 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) : 1.0742
Biowin2 (Non-Linear Model) : 0.9686
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6014 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5812 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2038
Biowin6 (MITI Non-Linear Model): 0.0437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5087
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): 1.09E-007 Pa (8.17E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 27.5
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.1491 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.539 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (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 : 1.283E+005 L/kg (MCI method)
Log Koc: 5.108 (MCI method)
Koc : 2859 L/kg (Kow method)
Log Koc: 3.456 (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 = 2.021 (BCF = 105 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2243 days (HL = 0.005966 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.818 (BCF = 6.582)
Log BAF Arnot-Gobas method (upper trophic) = 0.818 (BAF = 6.582)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 1.18E-013 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 8.916E+009 hours (3.715E+008 days)
Half-Life from Model Lake : 9.726E+010 hours (4.053E+009 days)
Removal In Wastewater Treatment:
Total removal: 14.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 0.000846 1.08 1000
Water 5.5 900 1000
Soil 59.2 1.8e+003 1000
Sediment 35.3 8.1e+003 0
Persistence Time: 2.72e+003 hr