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CAS Number: 95-57-8
SMILES : Oc(c(ccc1)CL)c1
CHEM : Phenol, 2-chloro-
MOL FOR: C6 H5 CL1 O1
MOL WT : 128.56
------------------------------ 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) = 2.16
Log Kow (Exper. database match) = 2.15
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.716 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 95.5 (Mean VP of Antoine & Grain methods)
MP (exp database): 9.8 deg C
BP (exp database): 174.9 deg C
VP (exp database): 2.53E+00 mm Hg (3.37E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5165
log Kow used: 2.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.13e+004 mg/L (25 deg C)
Exper. Ref: BANERJEE,S ET AL. (1980)
Water Sol (Exper. database match) = 2.85e+004 mg/L (25 deg C)
Exper. Ref: SELVAKUMAR,A & HSIEH,HN (1987)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12734 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.15E-007 atm-m3/mole (4.21E-002 Pa-m3/mole)
Group Method: 5.60E-007 atm-m3/mole (5.68E-002 Pa-m3/mole)
Exper Database: 1.12E-05 atm-m3/mole (1.13E+000 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: 2.345E-005 atm-m3/mole (2.376E+000 Pa-m3/mole)
VP: 0.716 mm Hg (source: MPBPVP)
WS: 5.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (exp database)
Log Kaw used: -3.339 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6197
Biowin2 (Non-Linear Model) : 0.5191
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7649 (weeks )
Biowin4 (Primary Survey Model) : 3.5366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4329
Biowin6 (MITI Non-Linear Model): 0.3927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1328
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): 337 Pa (2.53 mm Hg)
Log Koa (Koawin est ): 5.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E-009
Octanol/air (Koa) model: 7.57E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.21E-007
Mackay model : 7.11E-007
Octanol/air (Koa) model: 6.05E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8706 E-12 cm3/molecule-sec
Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.003 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.16E-007 (Junge-Pankow, Mackay avg)
6.05E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 306.5 L/kg (MCI method)
Log Koc: 2.486 (MCI method)
Koc : 191.1 L/kg (Kow method)
Log Koc: 2.281 (Kow method)
Experimental Log Koc: 2.6 (database)
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 = 1.086 (BCF = 12.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6631 days (HL = 0.2172 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.148 (BCF = 14.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.148 (BAF = 14.07)
log Kow used: 2.15 (expkow database)
Volatilization from Water:
Henry LC: 1.12E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 60.43 hours (2.518 days)
Half-Life from Model Lake : 754.3 hours (31.43 days)
Removal In Wastewater Treatment:
Total removal: 3.02 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 percent
Total to Air: 0.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.04 26 1000
Water 25 360 1000
Soil 72.6 720 1000
Sediment 0.332 3.24e+003 0
Persistence Time: 459 hr