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CAS Number: 80699-63-4
SMILES : O=CCCC(CCCCCC)C
CHEM :
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ 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) = 4.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.109 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.49
log Kow used: 4.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.344 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.69E-004 atm-m3/mole (8.80E+001 Pa-m3/mole)
Group Method: 1.62E-003 atm-m3/mole (1.64E+002 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: 1.481E-003 atm-m3/mole (1.501E+002 Pa-m3/mole)
VP: 0.109 mm Hg (source: MPBPVP)
WS: 16.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.18 (KowWin est)
Log Kaw used: -1.449 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.629
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0595
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1435 (weeks )
Biowin4 (Primary Survey Model) : 4.0677 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9130
Biowin6 (MITI Non-Linear Model): 0.9644
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4979
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): 13.6 Pa (0.102 mm Hg)
Log Koa (Koawin est ): 5.629
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-007
Octanol/air (Koa) model: 1.04E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-006
Mackay model : 1.76E-005
Octanol/air (Koa) model: 8.36E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.1725 E-12 cm3/molecule-sec
Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.548 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.28E-005 (Junge-Pankow, Mackay avg)
8.36E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 105.4 L/kg (MCI method)
Log Koc: 2.023 (MCI method)
Koc : 1018 L/kg (Kow method)
Log Koc: 3.008 (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 = 1.051 (BCF = 11.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0600 days (HL = 1.148 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.569 (BCF = 370.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.569 (BAF = 371)
log Kow used: 4.18 (estimated)
Volatilization from Water:
Henry LC: 0.00162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.803 hours
Half-Life from Model Lake : 129.1 hours (5.379 days)
Removal In Wastewater Treatment:
Total removal: 59.09 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 33.14 percent
Total to Air: 25.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.82 7.1 1000
Water 38.9 360 1000
Soil 57 720 1000
Sediment 0.236 3.24e+003 0
Persistence Time: 173 hr