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: 526218-21-3
SMILES : OC(C(C)(COCC(=C)C)C)C(C)C
CHEM :
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00559 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.746 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 274.2
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1855.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.71E-007 atm-m3/mole (4.78E-002 Pa-m3/mole)
Group Method: 3.01E-007 atm-m3/mole (3.05E-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: 5.373E-006 atm-m3/mole (5.445E-001 Pa-m3/mole)
VP: 0.00559 mm Hg (source: MPBPVP)
WS: 274 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -4.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.885
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2796
Biowin2 (Non-Linear Model) : 0.0204
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6957 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5250 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3583
Biowin6 (MITI Non-Linear Model): 0.2409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4473
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): 0.711 Pa (0.00533 mm Hg)
Log Koa (Koawin est ): 7.885
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E-006
Octanol/air (Koa) model: 1.88E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000152
Mackay model : 0.000338
Octanol/air (Koa) model: 0.0015
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.7091 E-12 cm3/molecule-sec
Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.652 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000245 (Junge-Pankow, Mackay avg)
0.0015 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.77 L/kg (MCI method)
Log Koc: 1.679 (MCI method)
Koc : 150.1 L/kg (Kow method)
Log Koc: 2.176 (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 = 1.762 (BCF = 57.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3691 days (HL = 0.4275 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.921 (BCF = 83.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.921 (BAF = 83.44)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 3.01E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2754 hours (114.8 days)
Half-Life from Model Lake : 3.017E+004 hours (1257 days)
Removal In Wastewater Treatment:
Total removal: 7.44 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.29 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.163 2.89 1000
Water 29.5 900 1000
Soil 70.2 1.8e+003 1000
Sediment 0.123 8.1e+003 0
Persistence Time: 833 hr