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CAS Num: 000636-72-6

SMILES : s1cccc1CO

CHEM : 2-Hydroxymethylthiophene

MOL FOR: C5 H6 O1 S1

MOL WT : 114.16

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.90

Log Kow (Exper. database match) = 0.87

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 215.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0425 (Modified Grain method)

VP (Pa, 25 deg C) : 5.67 (Modified Grain method)

BP (exp database): 207 deg C

Subcooled liquid VP: 0.0436 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 6.158e+004

log Kow used: 0.87 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 85206 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols

Thiophenes

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

Bond Method : 1.18E-007 atm-m3/mole (1.20E-002 Pa-m3/mole)

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: 1.037E-007 atm-m3/mole (1.050E-002 Pa-m3/mole)

VP: 0.0425 mm Hg (source: MPBPVP)

WS: 6.16E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.87 (exp database)

Log Kaw used: -5.317 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.187

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8519

Biowin2 (Non-Linear Model) : 0.9245

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1069 (weeks )

Biowin4 (Primary Survey Model) : 3.8125 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5026

Biowin6 (MITI Non-Linear Model): 0.6154

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6752

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): 5.81 Pa (0.0436 mm Hg)

Log Koa (Koawin est ): 6.187

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

Mackay model : 5.16E-007

Octanol/air (Koa) model: 3.78E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.86E-005

Mackay model : 4.13E-005

Octanol/air (Koa) model: 3.02E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.0896 E-12 cm3/molecule-sec

Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.738 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3E-005 (Junge-Pankow, Mackay avg)

3.02E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.77 L/kg (MCI method)

Log Koc: 1.071 (MCI method)

Koc : 9.883 L/kg (Kow method)

Log Koc: 0.995 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5184 days (HL = 0.03031 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.118 (BCF = 1.314)

Log BAF Arnot-Gobas method (upper trophic) = 0.118 (BAF = 1.314)

log Kow used: 0.87 (expkow database)

Volatilization from Water:

Henry LC: 1.18E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5302 hours (220.9 days)

Half-Life from Model Lake : 5.793E+004 hours (2414 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.761 9.48 1000

Water 36.1 360 1000

Soil 63.1 720 1000

Sediment 0.0839 3.24e+003 0

Persistence Time: 436 hr

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