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: 94201-34-0
SMILES : CC(C)=CCCC(O)(C)CC(C)=C
CHEM :
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00758 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.01 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 29.19
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 116.17 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.80E-005 atm-m3/mole (8.91E+000 Pa-m3/mole)
Group Method: 1.25E-005 atm-m3/mole (1.27E+000 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: 6.229E-005 atm-m3/mole (6.312E+000 Pa-m3/mole)
VP: 0.00758 mm Hg (source: MPBPVP)
WS: 29.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -2.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4768
Biowin2 (Non-Linear Model) : 0.2136
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5842 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4313 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4058
Biowin6 (MITI Non-Linear Model): 0.2918
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0410
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): 0.955 Pa (0.00716 mm Hg)
Log Koa (Koawin est ): 6.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14E-006
Octanol/air (Koa) model: 1.79E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000113
Mackay model : 0.000251
Octanol/air (Koa) model: 0.000144
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.4283 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.865 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000182 (Junge-Pankow, Mackay avg)
0.000144 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 210.2 L/kg (MCI method)
Log Koc: 2.323 (MCI method)
Koc : 908.8 L/kg (Kow method)
Log Koc: 2.958 (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 = 2.583 (BCF = 382.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4049 days (HL = 2.54 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.881 (BCF = 760.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.885 (BAF = 766.7)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 8.8E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.36 hours
Half-Life from Model Lake : 226.2 hours (9.427 days)
Removal In Wastewater Treatment:
Total removal: 53.14 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.63 percent
Total to Air: 2.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0392 0.458 1000
Water 18.5 900 1000
Soil 81.2 1.8e+003 1000
Sediment 0.227 8.1e+003 0
Persistence Time: 808 hr