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CAS Number: 623-65-4
SMILES : O=C(OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CHEM : Hexadecanoic acid, anhydride
MOL FOR: C32 H62 O3
MOL WT : 494.85
------------------------------ 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) = 13.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 488.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.13E-006 (Modified Grain method)
MP (exp database): 64 deg C
Subcooled liquid VP: 5.44E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.25E-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): 4.344e-009
log Kow used: 13.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9485e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.94E-002 atm-m3/mole (1.01E+004 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: 3.522E+000 atm-m3/mole (3.569E+005 Pa-m3/mole)
VP: 2.35E-008 mm Hg (source: MPBPVP)
WS: 4.34E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.17 (KowWin est)
Log Kaw used: 0.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.561
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7288
Biowin2 (Non-Linear Model) : 0.4181
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7023 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6719 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6244
Biowin6 (MITI Non-Linear Model): 0.5756
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7692
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.25E-006 Pa (5.44E-008 mm Hg)
Log Koa (Koawin est ): 12.561
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.414
Octanol/air (Koa) model: 0.893
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.937
Mackay model : 0.971
Octanol/air (Koa) model: 0.986
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.2576 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.445 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.954 (Junge-Pankow, Mackay avg)
0.986 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.279E+006 L/kg (MCI method)
Log Koc: 6.358 (MCI method)
Koc : 5.64E+007 L/kg (Kow method)
Log Koc: 7.751 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.057E+002 L/mol-sec
Kb Half-Life at pH 8: 19.073 minutes
Kb Half-Life at pH 7: 3.179 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.099 (BCF = 12.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4784 days (HL = 300.9 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9166)
Log BAF Arnot-Gobas method (upper trophic) = 1.955 (BAF = 90.22)
log Kow used: 13.17 (estimated)
Volatilization from Water:
Henry LC: 0.0994 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.283 hours
Half-Life from Model Lake : 211.4 hours (8.81 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 0.241 6.89 1000
Water 16.8 900 1000
Soil 82.9 1.8e+003 1000
Sediment 0.0031 8.1e+003 0
Persistence Time: 1.13e+003 hr