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: 006379-72-2
SMILES : C=CCc1cc(OC)c(OC)cc1
CHEM :
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 247.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00347 (Modified Grain method)
VP (Pa, 25 deg C) : 0.463 (Modified Grain method)
MP (exp database): 70 deg C
BP (exp database): 270.5 deg C
VP (exp database): 1.20E-02 mm Hg (1.60E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0334 mm Hg (25 deg C, exp database VP )
: 4.46 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 144.8
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.606 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-005 atm-m3/mole (2.77E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.60E-06 atm-m3/mole (5.67E-001 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: 5.620E-006 atm-m3/mole (5.694E-001 Pa-m3/mole)
VP: 0.00347 mm Hg (source: MPBPVP)
WS: 145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -3.640 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9812
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6142 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6763 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5607
Biowin6 (MITI Non-Linear Model): 0.5953
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4043
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): 4.45 Pa (0.0334 mm Hg)
Log Koa (Koawin est ): 6.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.74E-007
Octanol/air (Koa) model: 1.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.43E-005
Mackay model : 5.39E-005
Octanol/air (Koa) model: 9.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.1143 E-12 cm3/molecule-sec
Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.709 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.91E-005 (Junge-Pankow, Mackay avg)
9.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 340.6 L/kg (MCI method)
Log Koc: 2.532 (MCI method)
Koc : 516.3 L/kg (Kow method)
Log Koc: 2.713 (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 = 1.667 (BCF = 46.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2016 days (HL = 0.6286 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.898 (BCF = 79.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.898 (BAF = 79.03)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 5.6E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 140.9 hours (5.873 days)
Half-Life from Model Lake : 1649 hours (68.73 days)
Removal In Wastewater Treatment:
Total removal: 6.24 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.82 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 2.97 1000
Water 19.8 900 1000
Soil 79.7 1.8e+003 1000
Sediment 0.377 8.1e+003 0
Persistence Time: 990 hr