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CAS Num: 014476-37-0
SMILES : CCCCCCCC(=O)CCC
CHEM :
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 224.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.14 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.6 (Mean VP of Antoine & Grain methods)
MP (exp database): 2 deg C
BP (exp database): 227 deg C
VP (exp database): 5.00E-02 mm Hg (6.67E+000 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 42.95
log Kow used: 3.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 50 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.664 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.78E-004 atm-m3/mole (4.84E+001 Pa-m3/mole)
Group Method: 6.29E-004 atm-m3/mole (6.37E+001 Pa-m3/mole)
Exper Database: 2.24E-04 atm-m3/mole (2.27E+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: 7.304E-004 atm-m3/mole (7.401E+001 Pa-m3/mole)
VP: 0.14 mm Hg (source: MPBPVP)
WS: 43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (KowWin est)
Log Kaw used: -2.038 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7817
Biowin2 (Non-Linear Model) : 0.8788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0987 (weeks )
Biowin4 (Primary Survey Model) : 3.8489 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7194
Biowin6 (MITI Non-Linear Model): 0.8719
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1752
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): 6.67 Pa (0.05 mm Hg)
Log Koa (Koawin est ): 5.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.5E-007
Octanol/air (Koa) model: 1.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-005
Mackay model : 3.6E-005
Octanol/air (Koa) model: 1.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5688 E-12 cm3/molecule-sec
Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.244 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.61E-005 (Junge-Pankow, Mackay avg)
1.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 315.1 L/kg (MCI method)
Log Koc: 2.499 (MCI method)
Koc : 1451 L/kg (Kow method)
Log Koc: 3.162 (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 v3.00):
Log BCF from regression-based method = 2.104 (BCF = 127.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3007 days (HL = 0.5003 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.177 (BCF = 150.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.177 (BAF = 150.3)
log Kow used: 3.69 (estimated)
Volatilization from Water:
Henry LC: 0.000224 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.743 hours
Half-Life from Model Lake : 161.2 hours (6.715 days)
Removal In Wastewater Treatment:
Total removal: 25.36 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 17.15 percent
Total to Air: 7.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.29 16.5 1000
Water 21.3 360 1000
Soil 76.1 720 1000
Sediment 0.289 3.24e+003 0
Persistence Time: 393 hr