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CAS Number: 27236-46-0




MOL WT : 84.16

------------------------------ 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) = 3.21

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

Boiling Pt (deg C): 62.76 (Adapted Stein & Brown method)

Melting Pt (deg C): -104.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 194 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.58E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -135.7 deg C

BP (exp database): 62.1 deg C

VP (exp database): 1.95E+02 mm Hg (2.60E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 67.91

log Kow used: 3.21 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 78 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57.788 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 4.23E-001 atm-m3/mole (4.29E+004 Pa-m3/mole)

Group Method: 5.60E-001 atm-m3/mole (5.68E+004 Pa-m3/mole)

Exper Database: 2.77E-01 atm-m3/mole (2.81E+004 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: 3.163E-001 atm-m3/mole (3.205E+004 Pa-m3/mole)

VP: 194 mm Hg (source: MPBPVP)

WS: 67.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.21 (KowWin est)

Log Kaw used: 1.054 (exp database)

Log Koa (KOAWIN v1.10 estimate): 2.156

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7075

Biowin2 (Non-Linear Model) : 0.8598

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0132 (weeks )

Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5738

Biowin6 (MITI Non-Linear Model): 0.7409

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5819

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.4155

BioHC Half-Life (days) : 2.6033

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

Vapor pressure (liquid/subcooled): 2.6E+004 Pa (195 mm Hg)

Log Koa (Koawin est ): 2.156

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

Mackay model : 1.15E-010

Octanol/air (Koa) model: 3.52E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.17E-009

Mackay model : 9.23E-009

Octanol/air (Koa) model: 2.81E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.0009 E-12 cm3/molecule-sec

Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.377 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

6.7E-009 (Junge-Pankow, Mackay avg)

2.81E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 110.6 L/kg (MCI method)

Log Koc: 2.044 (MCI method)

Koc : 610.3 L/kg (Kow method)

Log Koc: 2.786 (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 = 1.784 (BCF = 60.74 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0307 days (HL = 0.9317 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.074 (BCF = 118.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.074 (BAF = 118.7)

log Kow used: 3.21 (estimated)

Volatilization from Water:

Henry LC: 0.277 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 0.9381 hours (56.28 min)

Half-Life from Model Lake : 87.16 hours (3.632 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.10 percent

Total biodegradation: 0.03 percent

Total sludge adsorption: 3.88 percent

Total to Air: 95.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.71 3.41 1000

Water 91.4 360 1000

Soil 2.28 720 1000

Sediment 0.571 3.24e+003 0

Persistence Time: 67.2 hr

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