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CAS Number: 85-68-7
SMILES : O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2
CHEM : 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester
MOL FOR: C19 H20 O4
MOL WT : 312.37
------------------------------ 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) = 4.84
Log Kow (Exper. database match) = 4.73
Exper. Ref: ELLINGTON,JT & FLOYD,TL (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.4E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00587 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 370 deg C
VP (exp database): 8.25E-06 mm Hg (1.10E-003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.9489
log Kow used: 4.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.69 mg/L (25 deg C)
Exper. Ref: HOWARD,PH ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0791 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-008 atm-m3/mole (4.28E-003 Pa-m3/mole)
Group Method: 2.13E-009 atm-m3/mole (2.16E-004 Pa-m3/mole)
Exper Database: 1.26E-06 atm-m3/mole (1.28E-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: 1.906E-005 atm-m3/mole (1.931E+000 Pa-m3/mole)
VP: 4.4E-005 mm Hg (source: MPBPVP)
WS: 0.949 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (exp database)
Log Kaw used: -4.288 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.018
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1837
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1096 (weeks )
Biowin4 (Primary Survey Model) : 4.1289 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6372
Biowin6 (MITI Non-Linear Model): 0.6604
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2124
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): 0.0011 Pa (8.25E-006 mm Hg)
Log Koa (Koawin est ): 9.018
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00273
Octanol/air (Koa) model: 0.000256
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0897
Mackay model : 0.179
Octanol/air (Koa) model: 0.0201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.0492 E-12 cm3/molecule-sec
Half-Life = 0.968 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.616 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.134 (Junge-Pankow, Mackay avg)
0.0201 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7155 L/kg (MCI method)
Log Koc: 3.855 (MCI method)
Koc : 2572 L/kg (Kow method)
Log Koc: 3.410 (Kow method)
Experimental Log Koc: 3.72 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.585E-001 L/mol-sec
Kb Half-Life at pH 8: 50.617 days
Kb Half-Life at pH 7: 1.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.788 (BCF = 613.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4514 days (HL = 0.03537 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.603 (BCF = 40.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.603 (BAF = 40.08)
log Kow used: 4.73 (expkow database)
Volatilization from Water:
Henry LC: 1.26E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 823.1 hours (34.29 days)
Half-Life from Model Lake : 9127 hours (380.3 days)
Removal In Wastewater Treatment:
Total removal: 67.36 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 66.73 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.54 23.2 1000
Water 22.3 360 1000
Soil 71.3 720 1000
Sediment 4.82 3.24e+003 0
Persistence Time: 509 hr