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: 97861-82-0
SMILES : Oc1ccc(C(=O)OCCCCCCCCCC=C)cc1
CHEM :
MOL FOR: C18 H26 O3
MOL WT : 290.41
------------------------------ 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) = 6.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.37E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.5E-005 (Modified Grain method)
Subcooled liquid VP: 4.12E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000549 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08753
log Kow used: 6.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035793 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.58E-008 atm-m3/mole (4.64E-003 Pa-m3/mole)
Group Method: 2.13E-008 atm-m3/mole (2.16E-003 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: 1.471E-006 atm-m3/mole (1.491E-001 Pa-m3/mole)
VP: 3.37E-007 mm Hg (source: MPBPVP)
WS: 0.0875 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.77 (KowWin est)
Log Kaw used: -5.728 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.498
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8993
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7540 (weeks )
Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7523
Biowin6 (MITI Non-Linear Model): 0.8188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7203
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): 0.000549 Pa (4.12E-006 mm Hg)
Log Koa (Koawin est ): 12.498
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00546
Octanol/air (Koa) model: 0.773
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.165
Mackay model : 0.304
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.0919 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.562 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.234 (Junge-Pankow, Mackay avg)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.487E+004 L/kg (MCI method)
Log Koc: 4.542 (MCI method)
Koc : 5.903E+004 L/kg (Kow method)
Log Koc: 4.771 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.272E-003 L/mol-sec
Kb Half-Life at pH 8: 9.665 years
Kb Half-Life at pH 7: 96.648 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.760 (BCF = 576 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2819 days (HL = 0.5225 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.995 (BCF = 98.78)
Log BAF Arnot-Gobas method (upper trophic) = 2.027 (BAF = 106.3)
log Kow used: 6.77 (estimated)
Volatilization from Water:
Henry LC: 2.13E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.684E+004 hours (1952 days)
Half-Life from Model Lake : 5.112E+005 hours (2.13E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.71 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.93 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 0.182 4.19 1000
Water 16.9 360 1000
Soil 69.9 720 1000
Sediment 13 3.24e+003 0
Persistence Time: 659 hr