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CAS Number: 38965-80-9

SMILES : C=C1C(COC1(=O))O

CHEM :

MOL FOR: C5 H6 O3

MOL WT : 114.10

------------------------------ 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) = -1.43

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

Boiling Pt (deg C): 251.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00297 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.397 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.0348e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylates

Vinyl/Allyl Alcohols

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

Bond Method : 2.34E-009 atm-m3/mole (2.37E-004 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: 4.459E-010 atm-m3/mole (4.518E-005 Pa-m3/mole)

VP: 0.00297 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.43 (KowWin est)

Log Kaw used: -7.019 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.589

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0261

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2472 (weeks )

Biowin4 (Primary Survey Model) : 4.0415 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9221

Biowin6 (MITI Non-Linear Model): 0.9451

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9131

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): 0.387 Pa (0.0029 mm Hg)

Log Koa (Koawin est ): 5.589

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

Mackay model : 7.76E-006

Octanol/air (Koa) model: 9.53E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00028

Mackay model : 0.00062

Octanol/air (Koa) model: 7.62E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.6515 E-12 cm3/molecule-sec

Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.207 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.00045 (Junge-Pankow, Mackay avg)

7.62E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 0.454 L/kg (Kow method)

Log Koc: -0.343 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.7857 days (HL = 0.001638 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)

log Kow used: -1.43 (estimated)

Volatilization from Water:

Henry LC: 2.34E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.673E+005 hours (1.114E+004 days)

Half-Life from Model Lake : 2.916E+006 hours (1.215E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.0514 7.28 1000

Water 38.2 360 1000

Soil 61.7 720 1000

Sediment 0.0715 3.24e+003 0

Persistence Time: 566 hr

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