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CAS Number: 1577-96-4
SMILES : CCCCCC=CC(=O)O
CHEM :
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0162 (Modified Grain method)
VP (Pa, 25 deg C) : 2.16 (Modified Grain method)
Subcooled liquid VP: 0.0259 mm Hg (25 deg C, Mod-Grain method)
: 3.46 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 797.6
log Kow used: 2.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 465.8 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 : 1.41E-006 atm-m3/mole (1.42E-001 Pa-m3/mole)
Group Method: 5.48E-007 atm-m3/mole (5.55E-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: 3.800E-006 atm-m3/mole (3.851E-001 Pa-m3/mole)
VP: 0.0162 mm Hg (source: MPBPVP)
WS: 798 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (KowWin est)
Log Kaw used: -4.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.059
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8610
Biowin2 (Non-Linear Model) : 0.9700
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2972 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6807
Biowin6 (MITI Non-Linear Model): 0.7941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5825
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): 3.45 Pa (0.0259 mm Hg)
Log Koa (Koawin est ): 7.059
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.69E-007
Octanol/air (Koa) model: 2.81E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.14E-005
Mackay model : 6.95E-005
Octanol/air (Koa) model: 0.000225
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5510 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 28.2110 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.550 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):
5.04E-005 (Junge-Pankow, Mackay avg)
0.000225 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.94 L/kg (MCI method)
Log Koc: 1.462 (MCI method)
Koc : 51.95 L/kg (Kow method)
Log Koc: 1.716 (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) = -0.0815 days (HL = 0.8288 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.764 (BCF = 58.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.764 (BAF = 58.09)
log Kow used: 2.82 (estimated)
Volatilization from Water:
Henry LC: 5.48E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1275 hours (53.14 days)
Half-Life from Model Lake : 1.401E+004 hours (583.8 days)
Removal In Wastewater Treatment:
Total removal: 4.45 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.29 8.32 1000
Water 32.7 208 1000
Soil 65.9 416 1000
Sediment 0.091 1.87e+003 0
Persistence Time: 269 hr