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: 067801-44-9
SMILES : O=C(OC)c(c(N=CCCCCCCC)ccc1)c1
CHEM : Benzoic acid, 2-(octylideneamino)-, methyl ester
MOL FOR: C16 H23 N1 O2
MOL WT : 261.37
------------------------------ 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) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 345.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.83E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00645 (Modified Grain method)
Subcooled liquid VP: 0.000169 mm Hg (25 deg C, Mod-Grain method)
: 0.0225 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.737
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6895 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Schiff Bases
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.71E-005 atm-m3/mole (5.78E+000 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: 9.563E-006 atm-m3/mole (9.690E-001 Pa-m3/mole)
VP: 4.83E-005 mm Hg (source: MPBPVP)
WS: 1.74 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -2.632 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9057
Biowin2 (Non-Linear Model) : 0.9946
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0601 (weeks )
Biowin4 (Primary Survey Model) : 3.9687 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5578
Biowin6 (MITI Non-Linear Model): 0.6042
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1394
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): 0.0225 Pa (0.000169 mm Hg)
Log Koa (Koawin est ): 7.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000133
Octanol/air (Koa) model: 6.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00479
Mackay model : 0.0105
Octanol/air (Koa) model: 0.000495
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4582 E-12 cm3/molecule-sec
Half-Life = 0.933 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.202 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00766 (Junge-Pankow, Mackay avg)
0.000495 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.401E+004 L/kg (MCI method)
Log Koc: 4.146 (MCI method)
Koc : 3147 L/kg (Kow method)
Log Koc: 3.498 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.812 (BCF = 648.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3869 days (HL = 0.4103 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.226 (BCF = 168.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.227 (BAF = 168.5)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 5.71E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.23 hours
Half-Life from Model Lake : 334.4 hours (13.93 days)
Removal In Wastewater Treatment:
Total removal: 69.52 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.10 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.85 22.4 1000
Water 19.6 360 1000
Soil 70.4 720 1000
Sediment 8.08 3.24e+003 0
Persistence Time: 493 hr