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CAS Number: 55910-09-3
SMILES : C1(CC(=O)OCCC)CCCCC1
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) = 4.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 237.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0519 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.92 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.03
log Kow used: 4.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94.498 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)
Group Method: 2.45E-004 atm-m3/mole (2.48E+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: 7.851E-004 atm-m3/mole (7.955E+001 Pa-m3/mole)
VP: 0.0519 mm Hg (source: MPBPVP)
WS: 16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.12 (KowWin est)
Log Kaw used: -1.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.636
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.9887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9321 (weeks )
Biowin4 (Primary Survey Model) : 3.8108 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7674
Biowin6 (MITI Non-Linear Model): 0.8821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4457
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): 6.61 Pa (0.0496 mm Hg)
Log Koa (Koawin est ): 5.636
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.54E-007
Octanol/air (Koa) model: 1.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.64E-005
Mackay model : 3.63E-005
Octanol/air (Koa) model: 8.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.1857 E-12 cm3/molecule-sec
Half-Life = 0.754 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.048 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.63E-005 (Junge-Pankow, Mackay avg)
8.49E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.5 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 1375 L/kg (Kow method)
Log Koc: 3.138 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.556E-002 L/mol-sec
Kb Half-Life at pH 8: 1.411 years
Kb Half-Life at pH 7: 14.112 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.383 (BCF = 241.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6936 days (HL = 0.2025 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.911 (BCF = 81.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.911 (BAF = 81.49)
log Kow used: 4.12 (estimated)
Volatilization from Water:
Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.629 hours
Half-Life from Model Lake : 164.3 hours (6.847 days)
Removal In Wastewater Treatment:
Total removal: 41.16 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 34.16 percent
Total to Air: 6.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.42 18.1 1000
Water 20.6 360 1000
Soil 76.6 720 1000
Sediment 0.337 3.24e+003 0
Persistence Time: 398 hr