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: 52898-98-3
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=CC(CC=C2C)C(=C)C
CHEM :
MOL FOR: C33 H52 O2
MOL WT : 480.78
------------------------------ 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) = 13.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 521.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.39E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-008 (Modified Grain method)
Subcooled liquid VP: 8.01E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.07E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.367e-009
log Kow used: 13.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8078e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.54E-002 atm-m3/mole (7.64E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.576E-002 atm-m3/mole (1.597E+003 Pa-m3/mole)
VP: 8.39E-011 mm Hg (source: MPBPVP)
WS: 3.37E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.41 (KowWin est)
Log Kaw used: 0.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.921
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8013
Biowin2 (Non-Linear Model) : 0.8914
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5753 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6521 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5362
Biowin6 (MITI Non-Linear Model): 0.2193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3716
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.07E-006 Pa (8.01E-009 mm Hg)
Log Koa (Koawin est ): 12.921
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81
Octanol/air (Koa) model: 2.05
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.996
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 397.5014 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.374 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 69.644997 E-17 cm3/molecule-sec
Half-Life = 0.016 Days (at 7E11 mol/cm3)
Half-Life = 23.695 Min
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.505E+008 L/kg (MCI method)
Log Koc: 8.177 (MCI method)
Koc : 1.892E+008 L/kg (Kow method)
Log Koc: 8.277 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.171E-002 L/mol-sec
Kb Half-Life at pH 8: 98.171 days
Kb Half-Life at pH 7: 2.688 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.984 (BCF = 9.638 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.1206 days (HL = 1320 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9181)
Log BAF Arnot-Gobas method (upper trophic) = 2.078 (BAF = 119.8)
log Kow used: 13.41 (estimated)
Volatilization from Water:
Henry LC: 0.0754 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.254 hours
Half-Life from Model Lake : 208.5 hours (8.685 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0109 0.245 1000
Water 17.7 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.124 8.1e+003 0
Persistence Time: 1.06e+003 hr