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CAS Number: 95-88-5
SMILES : Oc(c(ccc1O)CL)c1
CHEM : 1,3-Benzenediol, 4-chloro-
MOL FOR: C6 H5 CL1 O2
MOL WT : 144.56
------------------------------ 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) = 1.68
Log Kow (Exper. database match) = 1.80
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00049 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0653 (Modified Grain method)
MP (exp database): 107 deg C
BP (exp database): 147 @ 18 mm Hg deg C
Subcooled liquid VP: 0.00312 mm Hg (25 deg C, Mod-Grain method)
: 0.415 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8840
log Kow used: 1.80 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82740 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.32E-011 atm-m3/mole (4.38E-006 Pa-m3/mole)
Group Method: 6.89E-011 atm-m3/mole (6.99E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.054E-008 atm-m3/mole (1.068E-003 Pa-m3/mole)
VP: 0.00049 mm Hg (source: MPBPVP)
WS: 8.84E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (exp database)
Log Kaw used: -8.753 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.553
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7279
Biowin2 (Non-Linear Model) : 0.6808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7859 (weeks )
Biowin4 (Primary Survey Model) : 3.5532 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4414
Biowin6 (MITI Non-Linear Model): 0.3706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3090
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): 0.416 Pa (0.00312 mm Hg)
Log Koa (Koawin est ): 10.553
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E-006
Octanol/air (Koa) model: 0.00877
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00026
Mackay model : 0.000577
Octanol/air (Koa) model: 0.412
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 166.5983 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.770 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000419 (Junge-Pankow, Mackay avg)
0.412 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 393.7 L/kg (MCI method)
Log Koc: 2.595 (MCI method)
Koc : 179.7 L/kg (Kow method)
Log Koc: 2.254 (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 = 0.855 (BCF = 7.155 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5508 days (HL = 0.02813 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.562 (BCF = 3.649)
Log BAF Arnot-Gobas method (upper trophic) = 0.562 (BAF = 3.649)
log Kow used: 1.80 (expkow database)
Volatilization from Water:
Henry LC: 6.89E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.022E+007 hours (4.257E+005 days)
Half-Life from Model Lake : 1.115E+008 hours (4.644E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 0.00121 1.54 1000
Water 17 360 1000
Soil 82.8 720 1000
Sediment 0.275 3.24e+003 0
Persistence Time: 770 hr