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: 008011-48-1
SMILES : Oc1c(OC)cccc1
CHEM : Tar, pine
MOL FOR: C7 H8 O2
MOL WT : 124.14
------------------------------ 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) = 1.34
Log Kow (Exper. database match) = 1.32
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 211.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.113 (Modified Grain method)
VP (Pa, 25 deg C) : 15.1 (Modified Grain method)
MP (exp database): 32 deg C
BP (exp database): 205 deg C
VP (exp database): 1.03E-01 mm Hg (1.37E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.121 mm Hg (25 deg C, exp database VP )
: 16.1 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7226
log Kow used: 1.32 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.87e+004 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28462 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-008 atm-m3/mole (3.36E-003 Pa-m3/mole)
Group Method: 5.35E-007 atm-m3/mole (5.42E-002 Pa-m3/mole)
Exper Database: 1.20E-06 atm-m3/mole (1.22E-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: 2.554E-006 atm-m3/mole (2.588E-001 Pa-m3/mole)
VP: 0.113 mm Hg (source: MPBPVP)
WS: 7.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.32 (exp database)
Log Kaw used: -4.309 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.629
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9362
Biowin2 (Non-Linear Model) : 0.9879
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9231 (weeks )
Biowin4 (Primary Survey Model) : 3.7854 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6356
Biowin6 (MITI Non-Linear Model): 0.7778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6335
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 16.1 Pa (0.121 mm Hg)
Log Koa (Koawin est ): 5.629
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-007
Octanol/air (Koa) model: 1.04E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.72E-006
Mackay model : 1.49E-005
Octanol/air (Koa) model: 8.36E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.7980 E-12 cm3/molecule-sec
Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.307 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.08E-005 (Junge-Pankow, Mackay avg)
8.36E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.4 L/kg (MCI method)
Log Koc: 2.088 (MCI method)
Koc : 75.51 L/kg (Kow method)
Log Koc: 1.878 (Kow method)
Experimental Log Koc: 1.56 (database)
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 = 0.538 (BCF = 3.451 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1090 days (HL = 0.07781 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.398 (BCF = 2.503)
Log BAF Arnot-Gobas method (upper trophic) = 0.398 (BAF = 2.503)
log Kow used: 1.32 (expkow database)
Volatilization from Water:
Henry LC: 1.2E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 544.7 hours (22.7 days)
Half-Life from Model Lake : 6036 hours (251.5 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.811 8.62 1000
Water 27.3 360 1000
Soil 71.7 720 1000
Sediment 0.183 3.24e+003 0
Persistence Time: 450 hr