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: 050638-95-4
SMILES : CC(=CCOCCc1ccccc1)C
CHEM : Benzene, [2-[(3-methyl-2-butenyl)oxy]ethyl]-
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 266.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0114 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.53 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.33
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.916 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 : 2.98E-004 atm-m3/mole (3.02E+001 Pa-m3/mole)
Group Method: 2.81E-005 atm-m3/mole (2.85E+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: 1.748E-004 atm-m3/mole (1.771E+001 Pa-m3/mole)
VP: 0.0114 mm Hg (source: MPBPVP)
WS: 16.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -1.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.984
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4924
Biowin2 (Non-Linear Model) : 0.3216
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7171 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4998 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2387
Biowin6 (MITI Non-Linear Model): 0.1581
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0174
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): 1.55 Pa (0.0116 mm Hg)
Log Koa (Koawin est ): 5.984
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-006
Octanol/air (Koa) model: 2.37E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-005
Mackay model : 0.000155
Octanol/air (Koa) model: 1.89E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.9913 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.189 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000113 (Junge-Pankow, Mackay avg)
1.89E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1848 L/kg (MCI method)
Log Koc: 3.267 (MCI method)
Koc : 1218 L/kg (Kow method)
Log Koc: 3.086 (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 = 2.353 (BCF = 225.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0170 days (HL = 0.9617 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.485 (BCF = 305.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.485 (BAF = 305.8)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 30.15 hours (1.256 days)
Half-Life from Model Lake : 444.6 hours (18.52 days)
Removal In Wastewater Treatment:
Total removal: 34.17 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.83 percent
Total to Air: 1.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0266 0.504 1000
Water 16.1 900 1000
Soil 82.2 1.8e+003 1000
Sediment 1.68 8.1e+003 0
Persistence Time: 1.03e+003 hr