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CAS Number: 16958-92-2
SMILES : O=C(OCCCCCCCCCCCCC)CCCCC(=O)OCCCCCCCCCCCCC
CHEM : Hexanedioic acid, ditridecyl ester
MOL FOR: C32 H62 O4
MOL WT : 510.85
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 13.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 509.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45E-007 (Modified Grain method)
Subcooled liquid VP: 1.6E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.13E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.429e-009
log Kow used: 13.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1085e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.77E-004 atm-m3/mole (8.89E+001 Pa-m3/mole)
Group Method: 4.66E-004 atm-m3/mole (4.72E+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: 2.137E-001 atm-m3/mole (2.165E+004 Pa-m3/mole)
VP: 1.09E-009 mm Hg (source: MPBPVP)
WS: 3.43E-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: -1.445 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.615
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0696
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9474 (weeks )
Biowin4 (Primary Survey Model) : 4.1068 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2643
Biowin6 (MITI Non-Linear Model): 0.9913
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1129
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): 2.13E-006 Pa (1.6E-008 mm Hg)
Log Koa (Koawin est ): 14.615
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41
Octanol/air (Koa) model: 101
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.1078 E-12 cm3/molecule-sec
Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.368 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.714E+007 L/kg (MCI method)
Log Koc: 7.234 (MCI method)
Koc : 1.198E+008 L/kg (Kow method)
Log Koc: 8.079 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.737E-002 L/mol-sec
Kb Half-Life at pH 8: 169.337 days
Kb Half-Life at pH 7: 4.636 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.099 (BCF = 12.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9163 days (HL = 8.248 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 13.17 (estimated)
Volatilization from Water:
Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.146 hours
Half-Life from Model Lake : 245.7 hours (10.24 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 0.442 6.74 1000
Water 22 360 1000
Soil 77.6 720 1000
Sediment 0.015 3.24e+003 0
Persistence Time: 530 hr