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: 056011-02-0
SMILES : O(CCc(cccc1)c1)CCC(C)C
CHEM : Benzene, [2-(3-methylbutoxy)ethyl]-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 255.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0205 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.74 (Mean VP of Antoine & Grain methods)
MP (exp database): <25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.49
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.595 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-004 atm-m3/mole (2.91E+001 Pa-m3/mole)
Group Method: 6.43E-005 atm-m3/mole (6.52E+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: 3.845E-004 atm-m3/mole (3.896E+001 Pa-m3/mole)
VP: 0.0205 mm Hg (source: MPBPVP)
WS: 13.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -1.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.091
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4914
Biowin2 (Non-Linear Model) : 0.3154
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7127 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4969 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2253
Biowin6 (MITI Non-Linear Model): 0.1932
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0489
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): 2.71 Pa (0.0203 mm Hg)
Log Koa (Koawin est ): 6.091
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-006
Octanol/air (Koa) model: 3.03E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4E-005
Mackay model : 8.87E-005
Octanol/air (Koa) model: 2.42E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8713 E-12 cm3/molecule-sec
Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.446 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.43E-005 (Junge-Pankow, Mackay avg)
2.42E-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 : 1366 L/kg (Kow method)
Log Koc: 3.136 (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 = 2.410 (BCF = 256.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2618 days (HL = 0.5472 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.303 (BCF = 201)
Log BAF Arnot-Gobas method (upper trophic) = 2.303 (BAF = 201.1)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 6.43E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.04 hours
Half-Life from Model Lake : 269.5 hours (11.23 days)
Removal In Wastewater Treatment:
Total removal: 39.44 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 37.05 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 0.467 8.89 1000
Water 14.7 900 1000
Soil 83.3 1.8e+003 1000
Sediment 1.53 8.1e+003 0
Persistence Time: 1.01e+003 hr