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: 57726-27-9
SMILES : CCCCOCc1ccc(cc1)O
CHEM :
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000742 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0989 (Modified Grain method)
Subcooled liquid VP: 0.00186 mm Hg (25 deg C, Mod-Grain method)
: 0.248 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 903.4
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3505.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-008 atm-m3/mole (1.72E-003 Pa-m3/mole)
Group Method: 2.13E-009 atm-m3/mole (2.16E-004 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: 1.948E-007 atm-m3/mole (1.974E-002 Pa-m3/mole)
VP: 0.000742 mm Hg (source: MPBPVP)
WS: 903 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -6.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5386
Biowin2 (Non-Linear Model) : 0.4433
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1469 (weeks )
Biowin4 (Primary Survey Model) : 3.8867 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3674
Biowin6 (MITI Non-Linear Model): 0.3469
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0488
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): 0.248 Pa (0.00186 mm Hg)
Log Koa (Koawin est ): 8.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.21E-005
Octanol/air (Koa) model: 0.000209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000437
Mackay model : 0.000967
Octanol/air (Koa) model: 0.0165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.7854 E-12 cm3/molecule-sec
Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.183 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000702 (Junge-Pankow, Mackay avg)
0.0165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 849.5 L/kg (MCI method)
Log Koc: 2.929 (MCI method)
Koc : 341.6 L/kg (Kow method)
Log Koc: 2.534 (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 = 1.493 (BCF = 31.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9915 days (HL = 0.102 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.385 (BCF = 24.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.385 (BAF = 24.25)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 2.13E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.69E+005 hours (1.538E+004 days)
Half-Life from Model Lake : 4.026E+006 hours (1.678E+005 days)
Removal In Wastewater Treatment:
Total removal: 4.15 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.04 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0341 4.37 1000
Water 17 360 1000
Soil 82.4 720 1000
Sediment 0.523 3.24e+003 0
Persistence Time: 741 hr