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CAS Number: 90605-17-7
SMILES : CC(C)CCCCCCCOC(=O)CC(CC(=O)O)(C(=O)O)O
CHEM :
MOL FOR: C16 H28 O7
MOL WT : 332.40
------------------------------ 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) = 2.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.99E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.65E-009 (Modified Grain method)
Subcooled liquid VP: 1.37E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.82E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 340.2
log Kow used: 2.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 532.78 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.41E-014 atm-m3/mole (3.46E-009 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: 2.558E-014 atm-m3/mole (2.592E-009 Pa-m3/mole)
VP: 1.99E-011 mm Hg (source: MPBPVP)
WS: 340 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.66 (KowWin est)
Log Kaw used: -11.856 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.516
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7249
Biowin2 (Non-Linear Model) : 0.8734
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1219 (weeks )
Biowin4 (Primary Survey Model) : 4.2148 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8918
Biowin6 (MITI Non-Linear Model): 0.8640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9562
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): 1.83E-007 Pa (1.37E-009 mm Hg)
Log Koa (Koawin est ): 14.516
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.4
Octanol/air (Koa) model: 80.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.9793 E-12 cm3/molecule-sec
Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.139 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 83.65 L/kg (MCI method)
Log Koc: 1.922 (MCI method)
Koc : 14.13 L/kg (Kow method)
Log Koc: 1.150 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.246E-003 L/mol-sec
Kb Half-Life at pH 8: 6.767 years
Kb Half-Life at pH 7: 67.669 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -1.3538 days (HL = 0.04428 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.103 (BCF = 12.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.103 (BAF = 12.68)
log Kow used: 2.66 (estimated)
Volatilization from Water:
Henry LC: 3.41E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.13E+010 hours (1.304E+009 days)
Half-Life from Model Lake : 3.415E+011 hours (1.423E+010 days)
Removal In Wastewater Treatment:
Total removal: 3.64 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.54 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 0.000538 14.3 1000
Water 19.9 360 1000
Soil 80 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 739 hr