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CAS Number: 1759-53-1

SMILES : O=C(O)C(C1)C1

CHEM : Cyclopropanecarboxylic acid

MOL FOR: C4 H6 O2

MOL WT : 86.09

------------------------------ 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) = 0.88

Log Kow (Exper. database match) = 0.63

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

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

Boiling Pt (deg C): 170.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.834 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 111 (Mean VP of Antoine & Grain methods)

MP (exp database): 18.5 deg C

BP (exp database): 183 deg C

VP (exp database): 2.40E-01 mm Hg (3.20E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 9.145e+004

log Kow used: 0.63 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4954e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 4.26E-007 atm-m3/mole (4.31E-002 Pa-m3/mole)

Group Method: 1.04E-007 atm-m3/mole (1.06E-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: 1.033E-006 atm-m3/mole (1.047E-001 Pa-m3/mole)

VP: 0.834 mm Hg (source: MPBPVP)

WS: 9.15E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.63 (exp database)

Log Kaw used: -4.759 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.389

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7793

Biowin2 (Non-Linear Model) : 0.9190

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3735 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1091 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6891

Biowin6 (MITI Non-Linear Model): 0.8203

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8223

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): 32 Pa (0.24 mm Hg)

Log Koa (Koawin est ): 5.389

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

Mackay model : 9.38E-008

Octanol/air (Koa) model: 6.01E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.39E-006

Mackay model : 7.5E-006

Octanol/air (Koa) model: 4.81E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.6205 E-12 cm3/molecule-sec

Half-Life = 17.236 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.44E-006 (Junge-Pankow, Mackay avg)

4.81E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.735 L/kg (MCI method)

Log Koc: 0.437 (MCI method)

Koc : 3.193 L/kg (Kow method)

Log Koc: 0.504 (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) = -0.9788 days (HL = 0.105 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.259)

Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.259)

log Kow used: 0.63 (expkow database)

Volatilization from Water:

Henry LC: 1.04E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5224 hours (217.7 days)

Half-Life from Model Lake : 5.707E+004 hours (2378 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 2.7 414 1000

Water 33.6 208 1000

Soil 63.6 416 1000

Sediment 0.0616 1.87e+003 0

Persistence Time: 353 hr

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