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CAS Number: 84-75-3
SMILES : O=C(OCCCCCC)c(c(ccc1)C(=O)OCCCCCC)c1
CHEM : 1,2-Benzenedicarboxylic acid, dihexyl ester
MOL FOR: C20 H30 O4
MOL WT : 334.46
------------------------------ 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) = 6.57
Log Kow (Exper. database match) = 6.82
Exper. Ref: ELLINGTON,JT & FLOYD,TL (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 384.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00263 (Modified Grain method)
MP (exp database): -58 deg C
BP (exp database): 210 @ 5 mm Hg deg C
VP (exp database): 1.40E-05 mm Hg (1.87E-003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01151
log Kow used: 6.82 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.05 mg/L (25 deg C)
Exper. Ref: ELLINGTON,JJ (1999)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.05478 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.80E-006 atm-m3/mole (3.85E-001 Pa-m3/mole)
Group Method: 1.77E-006 atm-m3/mole (1.80E-001 Pa-m3/mole)
Exper Database: 2.57E-05 atm-m3/mole (2.60E+000 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: 7.532E-004 atm-m3/mole (7.632E+001 Pa-m3/mole)
VP: 1.97E-005 mm Hg (source: MPBPVP)
WS: 0.0115 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.82 (exp database)
Log Kaw used: -2.979 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.799
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1535
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3372 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3613 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9324
Biowin6 (MITI Non-Linear Model): 0.9294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2634
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): 0.00187 Pa (1.4E-005 mm Hg)
Log Koa (Koawin est ): 9.799
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00161
Octanol/air (Koa) model: 0.00155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0549
Mackay model : 0.114
Octanol/air (Koa) model: 0.11
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9292 E-12 cm3/molecule-sec
Half-Life = 0.716 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0844 (Junge-Pankow, Mackay avg)
0.11 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.277E+004 L/kg (MCI method)
Log Koc: 4.106 (MCI method)
Koc : 3.683E+004 L/kg (Kow method)
Log Koc: 4.566 (Kow method)
Experimental Log Koc: 4.72 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec
Kb Half-Life at pH 8: 125.185 days
Kb Half-Life at pH 7: 3.427 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.793 (BCF = 620.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3816 days (HL = 0.4153 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.869 (BCF = 73.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.891 (BAF = 77.89)
log Kow used: 6.82 (expkow database)
Volatilization from Water:
Henry LC: 2.57E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 43.53 hours (1.814 days)
Half-Life from Model Lake : 628.2 hours (26.18 days)
Removal In Wastewater Treatment:
Total removal: 93.75 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.97 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 2.26 17.2 1000
Water 24.8 208 1000
Soil 68.5 416 1000
Sediment 4.43 1.87e+003 0
Persistence Time: 297 hr