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CAS Number: 3398-33-2
SMILES : OC(=O)CCCCCCCCC=C
CHEM :
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.37
Log Kow (Exper. database match) = 3.86
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.935 (Mean VP of Antoine & Grain methods)
MP (exp database): 24.5 deg C
BP (exp database): 275 deg C
VP (exp database): 9.37E-04 mm Hg (1.25E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 65.84
log Kow used: 3.86 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 73.7 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.962 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.23E-006 atm-m3/mole (5.30E-001 Pa-m3/mole)
Group Method: 2.08E-006 atm-m3/mole (2.11E-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: 2.582E-005 atm-m3/mole (2.616E+000 Pa-m3/mole)
VP: 0.00701 mm Hg (source: MPBPVP)
WS: 65.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (exp database)
Log Kaw used: -3.670 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7325
Biowin2 (Non-Linear Model) : 0.7379
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1565 (weeks )
Biowin4 (Primary Survey Model) : 3.9674 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7590
Biowin6 (MITI Non-Linear Model): 0.8655
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0102
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): 0.125 Pa (0.000937 mm Hg)
Log Koa (Koawin est ): 7.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.4E-005
Octanol/air (Koa) model: 8.32E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000867
Mackay model : 0.00192
Octanol/air (Koa) model: 0.000665
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.3087 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.440 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00139 (Junge-Pankow, Mackay avg)
0.000665 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.2 L/kg (MCI method)
Log Koc: 2.244 (MCI method)
Koc : 195.3 L/kg (Kow method)
Log Koc: 2.291 (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) = 0.0471 days (HL = 1.114 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.463 (BCF = 290.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.463 (BAF = 290.7)
log Kow used: 3.86 (expkow database)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 383.5 hours (15.98 days)
Half-Life from Model Lake : 4297 hours (179.1 days)
Removal In Wastewater Treatment:
Total removal: 24.18 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.82 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.53 5.29 1000
Water 26.6 360 1000
Soil 72.6 720 1000
Sediment 0.23 3.24e+003 0
Persistence Time: 449 hr