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 Num: 001034-01-1
SMILES : O=C(OCCCCCCCC)c(cc(O)c(O)c1O)c1
CHEM : Benzoic acid, 3,4,5-trihydroxy-, octyl ester
MOL FOR: C15 H22 O5
MOL WT : 282.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.25
Log Kow (Exper. database match) = 3.66
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 421.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.6E-006 (Modified Grain method)
MP (exp database): 101-104 deg C
Subcooled liquid VP: 1.07E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.43E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 44.23
log Kow used: 3.66 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 36 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9608 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-016 atm-m3/mole (2.88E-011 Pa-m3/mole)
Group Method: 3.62E-016 atm-m3/mole (3.67E-011 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: 1.638E-010 atm-m3/mole (1.660E-005 Pa-m3/mole)
VP: 1.95E-008 mm Hg (source: MPBPVP)
WS: 44.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (exp database)
Log Kaw used: -13.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.595
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2432
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1829 (weeks )
Biowin4 (Primary Survey Model) : 4.0575 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7714
Biowin6 (MITI Non-Linear Model): 0.8253
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8439
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): 1.43E-005 Pa (1.07E-007 mm Hg)
Log Koa (Koawin est ): 17.595
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.21
Octanol/air (Koa) model: 9.66E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.884
Mackay model : 0.944
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.2693 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.293 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.914 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9896 L/kg (MCI method)
Log Koc: 3.995 (MCI method)
Koc : 2424 L/kg (Kow method)
Log Koc: 3.385 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.989E-003 L/mol-sec
Kb Half-Life at pH 8: 2.749 years
Kb Half-Life at pH 7: 27.491 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.082 (BCF = 120.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7614 days (HL = 0.001732 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.821 (BCF = 6.625)
Log BAF Arnot-Gobas method (upper trophic) = 0.821 (BAF = 6.625)
log Kow used: 3.66 (expkow database)
Volatilization from Water:
Henry LC: 3.62E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.718E+012 hours (1.132E+011 days)
Half-Life from Model Lake : 2.965E+013 hours (1.235E+012 days)
Removal In Wastewater Treatment:
Total removal: 17.21 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.00 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 1.5e-008 2.58 1000
Water 15 360 1000
Soil 80.5 720 1000
Sediment 4.44 3.24e+003 0
Persistence Time: 816 hr