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: 068555-28-2
SMILES : O(C(OCCC(C)C)Cc(cccc1)c1)CCC(C)C
CHEM : Benzene, [2,2-bis(3-methylbutoxy)ethyl]-
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ 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) = 5.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 327.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000239 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0319 (Modified Grain method)
Subcooled liquid VP: 0.000437 mm Hg (25 deg C, Mod-Grain method)
: 0.0583 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2165
log Kow used: 5.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.5279 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.23E-005 atm-m3/mole (5.30E+000 Pa-m3/mole)
Group Method: 2.39E-005 atm-m3/mole (2.42E+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: 4.044E-004 atm-m3/mole (4.098E+001 Pa-m3/mole)
VP: 0.000239 mm Hg (source: MPBPVP)
WS: 0.217 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.71 (KowWin est)
Log Kaw used: -2.670 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.380
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1030
Biowin2 (Non-Linear Model) : 0.0044
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5137 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3629 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0806
Biowin6 (MITI Non-Linear Model): 0.0229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7711
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): 0.0583 Pa (0.000437 mm Hg)
Log Koa (Koawin est ): 8.380
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.15E-005
Octanol/air (Koa) model: 5.89E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00186
Mackay model : 0.0041
Octanol/air (Koa) model: 0.00469
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.2262 E-12 cm3/molecule-sec
Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.040 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00298 (Junge-Pankow, Mackay avg)
0.00469 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7051 L/kg (MCI method)
Log Koc: 3.848 (MCI method)
Koc : 7985 L/kg (Kow method)
Log Koc: 3.902 (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 = 3.436 (BCF = 2729 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1041 days (HL = 1.271 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.679 (BCF = 477.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.698 (BAF = 498.6)
log Kow used: 5.71 (estimated)
Volatilization from Water:
Henry LC: 5.23E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 20.38 hours
Half-Life from Model Lake : 362.3 hours (15.09 days)
Removal In Wastewater Treatment:
Total removal: 90.44 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.58 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.298 6.08 1000
Water 14 900 1000
Soil 80.1 1.8e+003 1000
Sediment 5.58 8.1e+003 0
Persistence Time: 1.07e+003 hr