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CAS Number: 6949-98-0
SMILES : C(CCCC(C(CCCCCCO)O)O)CCCC(=O)O
CHEM :
MOL FOR: C16 H32 O5
MOL WT : 304.43
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.05E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.41E-009 (Modified Grain method)
MP (exp database): 100.5 deg C
Subcooled liquid VP: 2.2E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.94E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 110.6
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4774.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-012 atm-m3/mole (1.43E-007 Pa-m3/mole)
Group Method: 1.54E-019 atm-m3/mole (1.56E-014 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: 1.467E-013 atm-m3/mole (1.486E-008 Pa-m3/mole)
VP: 4.05E-011 mm Hg (source: MPBPVP)
WS: 111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -10.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1515
Biowin2 (Non-Linear Model) : 0.9360
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3709 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1824 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0121
Biowin6 (MITI Non-Linear Model): 0.9633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4273
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): 2.93E-008 Pa (2.2E-010 mm Hg)
Log Koa (Koawin est ): 13.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 102
Octanol/air (Koa) model: 2.88
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.9112 E-12 cm3/molecule-sec
Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.062 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.99 L/kg (MCI method)
Log Koc: 1.591 (MCI method)
Koc : 7.91 L/kg (Kow method)
Log Koc: 0.898 (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) = -1.3212 days (HL = 0.04773 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.180 (BCF = 15.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.180 (BAF = 15.14)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 1.41E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.245E+008 hours (3.019E+007 days)
Half-Life from Model Lake : 7.904E+009 hours (3.293E+008 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.37 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0223 6.12 1000
Water 23 208 1000
Soil 76.9 416 1000
Sediment 0.0721 1.87e+003 0
Persistence Time: 434 hr