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CAS Number: 25684-04-2
SMILES : CCCC1=C(C(=O)CC1)O
CHEM :
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ 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) = 2.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 275.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000289 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0386 (Modified Grain method)
Subcooled liquid VP: 0.00064 mm Hg (25 deg C, Mod-Grain method)
: 0.0853 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 962.5
log Kow used: 2.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.615 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.17E-005 atm-m3/mole (6.25E+000 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: 5.538E-008 atm-m3/mole (5.612E-003 Pa-m3/mole)
VP: 0.000289 mm Hg (source: MPBPVP)
WS: 963 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (KowWin est)
Log Kaw used: -2.598 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.868
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8464
Biowin2 (Non-Linear Model) : 0.8433
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0269 (weeks )
Biowin4 (Primary Survey Model) : 3.7527 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7127
Biowin6 (MITI Non-Linear Model): 0.8413
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3093
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): 0.0853 Pa (0.00064 mm Hg)
Log Koa (Koawin est ): 4.868
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.52E-005
Octanol/air (Koa) model: 1.81E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00127
Mackay model : 0.0028
Octanol/air (Koa) model: 1.45E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.4876 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.228 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.00204 (Junge-Pankow, Mackay avg)
1.45E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 92.23 L/kg (Kow method)
Log Koc: 1.965 (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 = 1.165 (BCF = 14.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9545 days (HL = 0.1111 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.114 (BCF = 13.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.114 (BAF = 13.01)
log Kow used: 2.27 (estimated)
Volatilization from Water:
Henry LC: 6.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.44 hours
Half-Life from Model Lake : 235 hours (9.792 days)
Removal In Wastewater Treatment:
Total removal: 5.67 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.43 percent
Total to Air: 3.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.352 1.48 1000
Water 41.5 360 1000
Soil 58.1 720 1000
Sediment 0.0933 3.24e+003 0
Persistence Time: 290 hr