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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