BT

The Good Scents Company Information Listings

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: 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

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy