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: 000693-80-1
SMILES : CCCCCCCCC=CCCCCCCCCC(=O)C
CHEM :
MOL FOR: C20 H38 O1
MOL WT : 294.53
------------------------------ 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) = 7.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 360.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.57E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00476 (Modified Grain method)
Subcooled liquid VP: 0.000158 mm Hg (25 deg C, Mod-Grain method)
: 0.021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.002374
log Kow used: 7.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0022283 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.39E-003 atm-m3/mole (5.46E+002 Pa-m3/mole)
Group Method: 3.70E-003 atm-m3/mole (3.75E+002 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: 5.828E-003 atm-m3/mole (5.905E+002 Pa-m3/mole)
VP: 3.57E-005 mm Hg (source: MPBPVP)
WS: 0.00237 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.90 (KowWin est)
Log Kaw used: -0.657 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.557
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7226
Biowin2 (Non-Linear Model) : 0.5541
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8242 (weeks )
Biowin4 (Primary Survey Model) : 3.6697 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7081
Biowin6 (MITI Non-Linear Model): 0.8014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2101
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): 0.0211 Pa (0.000158 mm Hg)
Log Koa (Koawin est ): 8.557
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000142
Octanol/air (Koa) model: 8.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00512
Mackay model : 0.0113
Octanol/air (Koa) model: 0.00703
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.5882 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 87.1882 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.472 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):
0.00819 (Junge-Pankow, Mackay avg)
0.00703 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.677E+004 L/kg (MCI method)
Log Koc: 4.825 (MCI method)
Koc : 3.093E+005 L/kg (Kow method)
Log Koc: 5.490 (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 v3.00):
Log BCF from regression-based method = 3.087 (BCF = 1222 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0400 days (HL = 10.97 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.389 (BCF = 245.1)
Log BAF Arnot-Gobas method (upper trophic) = 4.463 (BAF = 2.907e+004)
log Kow used: 7.90 (estimated)
Volatilization from Water:
Henry LC: 0.0037 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.023 hours
Half-Life from Model Lake : 166 hours (6.915 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 1.28 1000
Water 20.1 360 1000
Soil 71.9 720 1000
Sediment 7.85 3.24e+003 0
Persistence Time: 477 hr