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: 3687-46-5
SMILES : O=C(OCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecenoic acid (Z)-, decyl ester
MOL FOR: C28 H54 O2
MOL WT : 422.74
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 12.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 457.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.75E-006 (Modified Grain method)
Subcooled liquid VP: 3.29E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.39E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.303e-008
log Kow used: 12.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2274e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-001 atm-m3/mole (1.86E+004 Pa-m3/mole)
Group Method: 1.65E-001 atm-m3/mole (1.68E+004 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: 1.374E-001 atm-m3/mole (1.392E+004 Pa-m3/mole)
VP: 1.31E-008 mm Hg (source: MPBPVP)
WS: 5.3E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.44 (KowWin est)
Log Kaw used: 0.876 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9373
Biowin2 (Non-Linear Model) : 0.9916
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0019 (weeks )
Biowin4 (Primary Survey Model) : 4.0049 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9480
Biowin6 (MITI Non-Linear Model): 0.9395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6641
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): 4.39E-005 Pa (3.29E-007 mm Hg)
Log Koa (Koawin est ): 11.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0684
Octanol/air (Koa) model: 0.0899
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.712
Mackay model : 0.845
Octanol/air (Koa) model: 0.878
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.5459 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.1459 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.466 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.779 (Junge-Pankow, Mackay avg)
0.878 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.053E+007 L/kg (MCI method)
Log Koc: 7.022 (MCI method)
Koc : 5.501E+007 L/kg (Kow method)
Log Koc: 7.740 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.461 (BCF = 28.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7528 days (HL = 56.6 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.9295)
Log BAF Arnot-Gobas method (upper trophic) = 1.745 (BAF = 55.56)
log Kow used: 12.44 (estimated)
Volatilization from Water:
Henry LC: 0.165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.105 hours
Half-Life from Model Lake : 195.4 hours (8.14 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 0.119 1.23 1000
Water 24.2 360 1000
Soil 75.6 720 1000
Sediment 0.0547 3.24e+003 0
Persistence Time: 472 hr