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: 123968-25-2
SMILES : CCC(C)(C)c1cc(c(c(c1)C(C)(C)CC)O)C(C)c2c(c(cc(c2)C(C)(C)CC)C(C)(C)CC)
OC(=O)C=C
CHEM :
MOL FOR: C37 H56 O3
MOL WT : 548.86
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 567.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.02E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.69E-011 (Modified Grain method)
Subcooled liquid VP: 4.78E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.37E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.57e-008
log Kow used: 12.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4886e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.81E-008 atm-m3/mole (5.88E-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: 4.086E-006 atm-m3/mole (4.140E-001 Pa-m3/mole)
VP: 2.02E-013 mm Hg (source: MPBPVP)
WS: 3.57E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.37 (KowWin est)
Log Kaw used: -5.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.994
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0952
Biowin2 (Non-Linear Model) : 0.0022
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2595 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6422 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0024
Biowin6 (MITI Non-Linear Model): 0.0025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8624
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): 6.37E-009 Pa (4.78E-011 mm Hg)
Log Koa (Koawin est ): 17.994
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 471
Octanol/air (Koa) model: 2.42E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.0047 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.567 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.757E+008 L/kg (MCI method)
Log Koc: 8.760 (MCI method)
Koc : 7.389E+007 L/kg (Kow method)
Log Koc: 7.869 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.483E-001 L/mol-sec
Kb Half-Life at pH 8: 54.098 days
Kb Half-Life at pH 7: 1.481 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.269 (BCF = 18.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9363 days (HL = 86.35 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.021 (BCF = 0.9535)
Log BAF Arnot-Gobas method (upper trophic) = 2.109 (BAF = 128.6)
log Kow used: 12.37 (estimated)
Volatilization from Water:
Henry LC: 5.81E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.361E+004 hours (983.8 days)
Half-Life from Model Lake : 2.578E+005 hours (1.074E+004 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 0.0354 4.97 1000
Water 5.46 4.32e+003 1000
Soil 91 8.64e+003 1000
Sediment 3.46 3.89e+004 0
Persistence Time: 5.24e+003 hr