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CAS Num: 008030-97-5

SMILES : CC(=O)O

CHEM : Pyroligneous acids

MOL FOR: C2 H4 O2

MOL WT : 60.05

------------------------------ 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) = 0.09

Log Kow (Exper. database match) = -0.17

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

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

Boiling Pt (deg C): 122.30 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 17.2 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.29E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): 16.6 deg C

BP (exp database): 117.9 deg C

VP (exp database): 1.57E+01 mm Hg (2.09E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4.759e+005

log Kow used: -0.17 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.7137e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 5.48E-007 atm-m3/mole (5.55E-002 Pa-m3/mole)

Group Method: 2.94E-007 atm-m3/mole (2.98E-002 Pa-m3/mole)

Exper Database: 1.00E-07 atm-m3/mole (1.01E-002 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: 2.856E-006 atm-m3/mole (2.894E-001 Pa-m3/mole)

VP: 17.2 mm Hg (source: MPBPVP)

WS: 4.76E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.17 (exp database)

Log Kaw used: -5.388 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.218

Log Koa (experimental database): 4.310

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7916

Biowin2 (Non-Linear Model) : 0.9426

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4311 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1467 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7151

Biowin6 (MITI Non-Linear Model): 0.8750

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9433

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): 2.09E+003 Pa (15.7 mm Hg)

Log Koa (Exp database): 4.310

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

Mackay model : 1.43E-009

Octanol/air (Koa) model: 5.01E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.18E-008

Mackay model : 1.15E-007

Octanol/air (Koa) model: 4.01E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.6220 E-12 cm3/molecule-sec

Half-Life = 17.196 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.32E-008 (Junge-Pankow, Mackay avg)

4.01E-007 (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 : 1.153 L/kg (Kow method)

Log Koc: 0.062 (Kow method)

Experimental Log Koc: 0 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

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

Log Biotransformation Half-life (HL) = -1.1179 days (HL = 0.07622 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9474)

Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9474)

log Kow used: -0.17 (expkow database)

Volatilization from Water:

Henry LC: 1E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4538 hours (189.1 days)

Half-Life from Model Lake : 4.957E+004 hours (2065 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 2.66 347 1000

Water 35 208 1000

Soil 62.3 416 1000

Sediment 0.0619 1.87e+003 0

Persistence Time: 348 hr

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