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CAS Number: 37549-83-0
SMILES : CCC(C)C=CC(=O)O
CHEM :
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 221.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.112 (Modified Grain method)
VP (Pa, 25 deg C) : 15 (Modified Grain method)
Subcooled liquid VP: 0.114 mm Hg (25 deg C, Mod-Grain method)
: 15.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2760
log Kow used: 2.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2423.1 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 : 1.06E-006 atm-m3/mole (1.07E-001 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: 6.844E-006 atm-m3/mole (6.934E-001 Pa-m3/mole)
VP: 0.112 mm Hg (source: MPBPVP)
WS: 2.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (KowWin est)
Log Kaw used: -4.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.613
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7592
Biowin2 (Non-Linear Model) : 0.8620
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5239
Biowin6 (MITI Non-Linear Model): 0.5952
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5768
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): 15.2 Pa (0.114 mm Hg)
Log Koa (Koawin est ): 6.613
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-007
Octanol/air (Koa) model: 1.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-006
Mackay model : 1.58E-005
Octanol/air (Koa) model: 8.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.1296 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 26.7896 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.319 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.791 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.15E-005 (Junge-Pankow, Mackay avg)
8.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.98 L/kg (MCI method)
Log Koc: 1.146 (MCI method)
Koc : 25.13 L/kg (Kow method)
Log Koc: 1.400 (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) = -0.2719 days (HL = 0.5347 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.252 (BCF = 17.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.252 (BAF = 17.86)
log Kow used: 2.25 (estimated)
Volatilization from Water:
Henry LC: 1.06E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 626.5 hours (26.1 days)
Half-Life from Model Lake : 6929 hours (288.7 days)
Removal In Wastewater Treatment:
Total removal: 2.61 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.45 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 8.72 1000
Water 35.9 208 1000
Soil 62.5 416 1000
Sediment 0.0809 1.87e+003 0
Persistence Time: 256 hr