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CAS Num: 006243-10-3
SMILES : C1(OC(=O)CCCCC)CCCCC1
CHEM :
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 255.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0203 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.71 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.19
log Kow used: 4.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)
Group Method: 4.77E-004 atm-m3/mole (4.83E+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: 1.021E-003 atm-m3/mole (1.034E+002 Pa-m3/mole)
VP: 0.0203 mm Hg (source: MPBPVP)
WS: 5.19 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.61 (KowWin est)
Log Kaw used: -1.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.003
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9357
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1995 (weeks )
Biowin4 (Primary Survey Model) : 4.0597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7751
Biowin6 (MITI Non-Linear Model): 0.8847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1540
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): 2.68 Pa (0.0201 mm Hg)
Log Koa (Koawin est ): 6.003
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-006
Octanol/air (Koa) model: 2.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-005
Mackay model : 8.95E-005
Octanol/air (Koa) model: 1.98E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2596 E-12 cm3/molecule-sec
Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.894 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.5E-005 (Junge-Pankow, Mackay avg)
1.98E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 2567 L/kg (Kow method)
Log Koc: 3.409 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.563E-002 L/mol-sec
Kb Half-Life at pH 8: 1.405 years
Kb Half-Life at pH 7: 14.054 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.707 (BCF = 509.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5203 days (HL = 0.3018 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.095 (BCF = 124.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.095 (BAF = 124.5)
log Kow used: 4.61 (estimated)
Volatilization from Water:
Henry LC: 0.000477 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.165 hours
Half-Life from Model Lake : 152.6 hours (6.359 days)
Removal In Wastewater Treatment:
Total removal: 65.59 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 58.54 percent
Total to Air: 6.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.31 15.8 1000
Water 18.9 360 1000
Soil 78.3 720 1000
Sediment 0.507 3.24e+003 0
Persistence Time: 391 hr