This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 840-65-3
SMILES : O=C(OC)c(ccc(c1ccc2C(=O)OC)c2)c1
CHEM : 2,6-Naphthalenedicarboxylic acid, dimethyl ester
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ 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) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000237 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0316 (Modified Grain method)
Subcooled liquid VP: 0.000237 mm Hg (25 deg C, Mod-Grain method)
: 0.0317 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 95.69
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 166.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.18E-008 atm-m3/mole (2.21E-003 Pa-m3/mole)
Group Method: 4.25E-009 atm-m3/mole (4.31E-004 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: 7.960E-007 atm-m3/mole (8.065E-002 Pa-m3/mole)
VP: 0.000237 mm Hg (source: MPBPVP)
WS: 95.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -6.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.890
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9796
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9398 (weeks )
Biowin4 (Primary Survey Model) : 3.9533 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7231
Biowin6 (MITI Non-Linear Model): 0.7552
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4481
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): 0.0316 Pa (0.000237 mm Hg)
Log Koa (Koawin est ): 8.890
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-005
Octanol/air (Koa) model: 0.000191
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00342
Mackay model : 0.00754
Octanol/air (Koa) model: 0.015
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9701 E-12 cm3/molecule-sec
Half-Life = 5.429 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 65.151 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00548 (Junge-Pankow, Mackay avg)
0.015 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 328 L/kg (MCI method)
Log Koc: 2.516 (MCI method)
Koc : 231.6 L/kg (Kow method)
Log Koc: 2.365 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec
Kb Half-Life at pH 8: 100.335 days
Kb Half-Life at pH 7: 2.747 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.540 (BCF = 34.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4470 days (HL = 0.03572 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.086 (BCF = 12.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.086 (BAF = 12.2)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 4.25E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.153E+005 hours (8971 days)
Half-Life from Model Lake : 2.349E+006 hours (9.787E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 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 0.0737 130 1000
Water 17.2 360 1000
Soil 82.5 720 1000
Sediment 0.241 3.24e+003 0
Persistence Time: 764 hr