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CAS Number: 1119-63-7
SMILES : CC(C)CCCCCCCC(=O)O
CHEM :
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00164 (Modified Grain method)
VP (Pa, 25 deg C) : 0.219 (Modified Grain method)
Subcooled liquid VP: 0.00431 mm Hg (25 deg C, Mod-Grain method)
: 0.575 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.85
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.885 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 : 7.01E-006 atm-m3/mole (7.11E-001 Pa-m3/mole)
Group Method: 7.92E-006 atm-m3/mole (8.02E-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: 1.928E-005 atm-m3/mole (1.954E+000 Pa-m3/mole)
VP: 0.00164 mm Hg (source: MPBPVP)
WS: 20.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -3.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.973
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7315
Biowin2 (Non-Linear Model) : 0.7323
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1521 (weeks )
Biowin4 (Primary Survey Model) : 3.9645 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6351
Biowin6 (MITI Non-Linear Model): 0.7734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8798
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): 0.575 Pa (0.00431 mm Hg)
Log Koa (Koawin est ): 7.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-006
Octanol/air (Koa) model: 2.31E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000189
Mackay model : 0.000417
Octanol/air (Koa) model: 0.00184
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5807 E-12 cm3/molecule-sec
Half-Life = 0.850 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.202 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000303 (Junge-Pankow, Mackay avg)
0.00184 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 147.4 L/kg (MCI method)
Log Koc: 2.168 (MCI method)
Koc : 403.7 L/kg (Kow method)
Log Koc: 2.606 (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) = 0.1963 days (HL = 1.571 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.727 (BCF = 533.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.728 (BAF = 535.1)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 7.92E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 102.3 hours (4.262 days)
Half-Life from Model Lake : 1230 hours (51.27 days)
Removal In Wastewater Treatment:
Total removal: 52.43 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.74 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.74 20.4 1000
Water 26.6 360 1000
Soil 71.5 720 1000
Sediment 0.203 3.24e+003 0
Persistence Time: 448 hr