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CAS Number: 104-29-0

SMILES : c1cc(CL)ccc1OCC(O)CO

CHEM : Chlorphenesin

MOL FOR: C9 H11 CL1 O3

MOL WT : 202.64

------------------------------ 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) = 1.50

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 327.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.7E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000494 (Modified Grain method)

MP (exp database): 78 deg C

Subcooled liquid VP: 1.18E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00158 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2204

log Kow used: 1.50 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+004 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996); less than

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 27712 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.56E-010 atm-m3/mole (5.64E-005 Pa-m3/mole)

Group Method: 1.54E-012 atm-m3/mole (1.56E-007 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: 4.476E-010 atm-m3/mole (4.535E-005 Pa-m3/mole)

VP: 3.7E-006 mm Hg (source: MPBPVP)

WS: 2.2E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.50 (KowWin est)

Log Kaw used: -7.643 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.143

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9180

Biowin2 (Non-Linear Model) : 0.9308

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8066 (weeks )

Biowin4 (Primary Survey Model) : 3.7261 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7140

Biowin6 (MITI Non-Linear Model): 0.7364

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3818

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00157 Pa (1.18E-005 mm Hg)

Log Koa (Koawin est ): 9.143

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00191

Octanol/air (Koa) model: 0.000341

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0644

Mackay model : 0.132

Octanol/air (Koa) model: 0.0266

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.8598 E-12 cm3/molecule-sec

Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.607 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0984 (Junge-Pankow, Mackay avg)

0.0266 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 9.724 L/kg (Kow method)

Log Koc: 0.988 (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 = 0.404 (BCF = 2.533 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9142 days (HL = 0.1218 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.554 (BCF = 3.579)

Log BAF Arnot-Gobas method (upper trophic) = 0.554 (BAF = 3.579)

log Kow used: 1.50 (estimated)

Volatilization from Water:

Henry LC: 5.56E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.499E+006 hours (6.246E+004 days)

Half-Life from Model Lake : 1.635E+007 hours (6.814E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 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 0.0123 9.21 1000

Water 30.7 360 1000

Soil 69.3 720 1000

Sediment 0.069 3.24e+003 0

Persistence Time: 635 hr

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