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: 87820-88-0
SMILES : Cc1cc(C)cc(C)c1C2CC(=O)C(C(CC)=NOCC)=C(O)C2
CHEM : Tralkoxydim
MOL FOR: C20 H27 N1 O3
MOL WT : 329.44
------------------------------ 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) = 4.87
Log Kow (Exper. database match) = 4.46
Exper. Ref: CHAMBERLAIN,K ET AL. (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 180.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.95E-008 (Modified Grain method)
MP (exp database): 106 deg C
VP (exp database): 2.78E-09 mm Hg (3.71E-007 Pa) at 20 deg C
Subcooled liquid VP: 1.76E-008 mm Hg (20 deg C, exp database VP )
: 2.34E-006 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.278
log Kow used: 4.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 5
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0018666 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.32E-011 atm-m3/mole (5.39E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.41E-10 atm-m3/mole (2.44E-005 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: 1.258E-010 atm-m3/mole (1.275E-005 Pa-m3/mole)
VP: 3.71E-010 mm Hg (source: MPBPVP)
WS: 1.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (exp database)
Log Kaw used: -8.006 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9749
Biowin2 (Non-Linear Model) : 0.7865
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3092 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2055 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2811
Biowin6 (MITI Non-Linear Model): 0.0869
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1578
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): 2.35E-006 Pa (1.76E-008 mm Hg)
Log Koa (Koawin est ): 12.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28
Octanol/air (Koa) model: 0.718
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.979
Mackay model : 0.99
Octanol/air (Koa) model: 0.983
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.2626 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.832 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.985 (Junge-Pankow, Mackay avg)
0.983 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.222E+004 L/kg (MCI method)
Log Koc: 4.087 (MCI method)
Koc : 1500 L/kg (Kow method)
Log Koc: 3.176 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.610 (BCF = 407.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4288 days (HL = 0.3726 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.177 (BCF = 150.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.177 (BAF = 150.4)
log Kow used: 4.46 (expkow database)
Volatilization from Water:
Henry LC: 2.41E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.409E+006 hours (1.837E+005 days)
Half-Life from Model Lake : 4.81E+007 hours (2.004E+006 days)
Removal In Wastewater Treatment:
Total removal: 53.91 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.40 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 0.0381 1.56 1000
Water 13.3 900 1000
Soil 77.2 1.8e+003 1000
Sediment 9.44 8.1e+003 0
Persistence Time: 1.4e+003 hr