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CAS Number: 17265-30-4
SMILES : O([Na])C(=O)CCCCCCCCCC
CHEM :
MOL FOR: C11 H21 O2 Na1
MOL WT : 208.28
------------------------------ 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) = 0.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.67E-008 (Modified Grain method)
Subcooled liquid VP: 3.31E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.41E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.01e+004
log Kow used: 0.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.7537 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.04E-006 atm-m3/mole (7.14E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.497E-015 atm-m3/mole (9.623E-010 Pa-m3/mole)
VP: 3.5E-010 mm Hg (source: MPBPVP)
WS: 1.01E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.70 (KowWin est)
Log Kaw used: -3.541 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.241
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8400
Biowin2 (Non-Linear Model) : 0.9453
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4504 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2336 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7842
Biowin6 (MITI Non-Linear Model): 0.8972
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8595
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): 4.41E-006 Pa (3.31E-008 mm Hg)
Log Koa (Koawin est ): 4.241
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.68
Octanol/air (Koa) model: 4.28E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.961
Mackay model : 0.982
Octanol/air (Koa) model: 3.42E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.5636 E-12 cm3/molecule-sec
Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.100 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.971 (Junge-Pankow, Mackay avg)
3.42E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.2 L/kg (MCI method)
Log Koc: 2.244 (MCI method)
Koc : 3.491 L/kg (Kow method)
Log Koc: 0.543 (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) = -0.2158 days (HL = 0.6084 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.372 (BCF = 235.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.372 (BAF = 235.5)
log Kow used: 4.42 (expkow database)
Volatilization from Water:
Henry LC: 7.04E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 121.5 hours (5.062 days)
Half-Life from Model Lake : 1446 hours (60.27 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.38 22.2 1000
Water 23.3 208 1000
Soil 75.2 416 1000
Sediment 0.166 1.87e+003 0
Persistence Time: 353 hr