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CAS Number: 64661-54-7
SMILES : C=CC(C)(O)CC(=O)C=C(C)C
CHEM :
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00585 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.78 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8385
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3434.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.43E-009 atm-m3/mole (5.50E-004 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: 1.544E-007 atm-m3/mole (1.565E-002 Pa-m3/mole)
VP: 0.00585 mm Hg (source: MPBPVP)
WS: 8.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -6.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.274
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4904
Biowin2 (Non-Linear Model) : 0.1742
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5928 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4724
Biowin6 (MITI Non-Linear Model): 0.3783
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3969
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.741 Pa (0.00556 mm Hg)
Log Koa (Koawin est ): 8.274
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E-006
Octanol/air (Koa) model: 4.61E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000146
Mackay model : 0.000324
Octanol/air (Koa) model: 0.00368
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.1007 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.187 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec
Half-Life = 0.151 Days (at 7E11 mol/cm3)
Half-Life = 3.634 Hrs
Fraction sorbed to airborne particulates (phi):
0.000235 (Junge-Pankow, Mackay avg)
0.00368 (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 : 40.3 L/kg (Kow method)
Log Koc: 1.605 (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 = 0.736 (BCF = 5.445 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7941 days (HL = 0.1606 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.658 (BCF = 4.548)
Log BAF Arnot-Gobas method (upper trophic) = 0.658 (BAF = 4.548)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 5.43E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.399E+005 hours (5827 days)
Half-Life from Model Lake : 1.526E+006 hours (6.358E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0395 1.44 1000
Water 38 900 1000
Soil 61.9 1.8e+003 1000
Sediment 0.0908 8.1e+003 0
Persistence Time: 904 hr