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CAS Number: 58879-39-3
SMILES : C=CC(=O)CCCCCCCCC
CHEM :
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0695 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.26 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.61
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4437 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.52E-004 atm-m3/mole (2.55E+001 Pa-m3/mole)
Group Method: 2.18E-004 atm-m3/mole (2.21E+001 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: 1.571E-003 atm-m3/mole (1.592E+002 Pa-m3/mole)
VP: 0.0695 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -1.987 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7760
Biowin2 (Non-Linear Model) : 0.8594
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0722 (weeks )
Biowin4 (Primary Survey Model) : 3.8316 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7018
Biowin6 (MITI Non-Linear Model): 0.8371
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0342
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): 8.91 Pa (0.0668 mm Hg)
Log Koa (Koawin est ): 6.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.37E-007
Octanol/air (Koa) model: 5.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.22E-005
Mackay model : 2.69E-005
Octanol/air (Koa) model: 4.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.3934 E-12 cm3/molecule-sec
Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.432 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.96E-005 (Junge-Pankow, Mackay avg)
4.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 574.3 L/kg (MCI method)
Log Koc: 2.759 (MCI method)
Koc : 3321 L/kg (Kow method)
Log Koc: 3.521 (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 = 1.154 (BCF = 14.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0824 days (HL = 0.8272 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.481 (BCF = 302.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.481 (BAF = 302.9)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 0.000218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.004 hours
Half-Life from Model Lake : 167.8 hours (6.992 days)
Removal In Wastewater Treatment:
Total removal: 50.94 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 45.62 percent
Total to Air: 4.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.96 6.58 1000
Water 20.3 360 1000
Soil 78.2 720 1000
Sediment 0.448 3.24e+003 0
Persistence Time: 407 hr