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: 77286-42-1
SMILES : CC(=CCCC(=O)C)CCC=C(C)CCC1C(O1)(C)C
CHEM : (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-o
ne
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.78E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.013 (Modified Grain method)
Subcooled liquid VP: 0.000421 mm Hg (25 deg C, Mod-Grain method)
: 0.0561 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5265
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.29 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.60E-006 atm-m3/mole (4.67E-001 Pa-m3/mole)
Group Method: 1.17E-007 atm-m3/mole (1.19E-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: 6.805E-005 atm-m3/mole (6.896E+000 Pa-m3/mole)
VP: 9.78E-005 mm Hg (source: MPBPVP)
WS: 0.526 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -3.726 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0905
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3406 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2606 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3940
Biowin6 (MITI Non-Linear Model): 0.1436
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4968
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): 0.0561 Pa (0.000421 mm Hg)
Log Koa (Koawin est ): 8.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.34E-005
Octanol/air (Koa) model: 0.000238
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00193
Mackay model : 0.00426
Octanol/air (Koa) model: 0.0187
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 185.5086 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.692 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00309 (Junge-Pankow, Mackay avg)
0.0187 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2832 L/kg (MCI method)
Log Koc: 3.452 (MCI method)
Koc : 8701 L/kg (Kow method)
Log Koc: 3.940 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec
Ka Half-Life at pH 7: 55.430 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.138 (BCF = 1373 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4449 days (HL = 2.785 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.019 (BCF = 1045)
Log BAF Arnot-Gobas method (upper trophic) = 3.049 (BAF = 1119)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 4.6E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 214.1 hours (8.92 days)
Half-Life from Model Lake : 2475 hours (103.1 days)
Removal In Wastewater Treatment:
Total removal: 84.40 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.66 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.012 0.26 1000
Water 17.2 900 1000
Soil 80 1.8e+003 1000
Sediment 2.76 8.1e+003 0
Persistence Time: 1.07e+003 hr