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CAS Number: 624-03-3
SMILES : O=C(OCCOC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CHEM : HEXADECANOIC ACID, 1,2-ETHANEDIYL ESTER
MOL FOR: C34 H66 O4
MOL WT : 538.90
------------------------------ 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) = 14.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 532.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-007 (Modified Grain method)
MP (exp database): 72 deg C
Subcooled liquid VP: 4.11E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.47E-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): 3.277e-010
log Kow used: 14.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.389e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-003 atm-m3/mole (1.57E+002 Pa-m3/mole)
Group Method: 9.30E-004 atm-m3/mole (9.42E+001 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: 3.202E+000 atm-m3/mole (3.245E+005 Pa-m3/mole)
VP: 1.48E-009 mm Hg (source: MPBPVP)
WS: 3.28E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.16 (KowWin est)
Log Kaw used: -1.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.358
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0562
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8854 (weeks )
Biowin4 (Primary Survey Model) : 4.0663 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2797
Biowin6 (MITI Non-Linear Model): 0.9917
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1649
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): 5.48E-007 Pa (4.11E-009 mm Hg)
Log Koa (Koawin est ): 15.358
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47
Octanol/air (Koa) model: 560
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.9338 E-12 cm3/molecule-sec
Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.136 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.691E+007 L/kg (MCI method)
Log Koc: 7.755 (MCI method)
Koc : 4.229E+008 L/kg (Kow method)
Log Koc: 8.626 (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 = 0.618 (BCF = 4.147 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1946 days (HL = 15.65 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.9584)
log Kow used: 14.16 (estimated)
Volatilization from Water:
Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.83 hours
Half-Life from Model Lake : 236.4 hours (9.852 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.425 6.27 1000
Water 22.1 360 1000
Soil 77.4 720 1000
Sediment 0.00515 3.24e+003 0
Persistence Time: 525 hr