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CAS Number: 106-01-4
SMILES : O=C(OCCOCCOC(=O)CCCCCCCC)CCCCCCCC
CHEM : Nonanoic acid, oxydi-2,1-ethanediyl ester
MOL FOR: C22 H42 O5
MOL WT : 386.58
------------------------------ 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) = 7.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.27E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000436 (Modified Grain method)
Subcooled liquid VP: 6.19E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000826 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003855
log Kow used: 7.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.008988 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.55E-007 atm-m3/mole (4.61E-002 Pa-m3/mole)
Group Method: 1.58E-008 atm-m3/mole (1.60E-003 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: 4.315E-004 atm-m3/mole (4.372E+001 Pa-m3/mole)
VP: 3.27E-006 mm Hg (source: MPBPVP)
WS: 0.00385 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.01 (KowWin est)
Log Kaw used: -4.730 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.740
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7814
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2133 (weeks )
Biowin4 (Primary Survey Model) : 4.2763 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1413
Biowin6 (MITI Non-Linear Model): 0.9806
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5958
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): 0.000825 Pa (6.19E-006 mm Hg)
Log Koa (Koawin est ): 11.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00363
Octanol/air (Koa) model: 0.135
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.116
Mackay model : 0.225
Octanol/air (Koa) model: 0.915
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.1668 E-12 cm3/molecule-sec
Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.650 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.171 (Junge-Pankow, Mackay avg)
0.915 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.039E+004 L/kg (MCI method)
Log Koc: 4.016 (MCI method)
Koc : 3.809E+004 L/kg (Kow method)
Log Koc: 4.581 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.241E-001 L/mol-sec
Kb Half-Life at pH 8: 64.648 days
Kb Half-Life at pH 7: 1.770 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.525 (BCF = 3347 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9257 days (HL = 0.1187 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.227 (BCF = 16.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.229 (BAF = 16.95)
log Kow used: 7.01 (estimated)
Volatilization from Water:
Henry LC: 1.58E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.286E+004 hours (3036 days)
Half-Life from Model Lake : 7.95E+005 hours (3.312E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.07 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 0.201 7.3 1000
Water 17.7 360 1000
Soil 78.4 720 1000
Sediment 3.65 3.24e+003 0
Persistence Time: 670 hr