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: 005533-03-9
SMILES : COCc1cc(OC)c(O)cc1
CHEM :
MOL FOR: C9 H12 O3
MOL WT : 168.19
------------------------------ 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) = 1.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 266.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00188 (Modified Grain method)
VP (Pa, 25 deg C) : 0.25 (Modified Grain method)
Subcooled liquid VP: 0.0045 mm Hg (25 deg C, Mod-Grain method)
: 0.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6939
log Kow used: 1.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62861 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.28E-010 atm-m3/mole (4.34E-005 Pa-m3/mole)
Group Method: 6.43E-010 atm-m3/mole (6.52E-005 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: 5.996E-008 atm-m3/mole (6.075E-003 Pa-m3/mole)
VP: 0.00188 mm Hg (source: MPBPVP)
WS: 6.94E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.12 (KowWin est)
Log Kaw used: -7.757 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.877
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5678
Biowin2 (Non-Linear Model) : 0.5861
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8171 (weeks )
Biowin4 (Primary Survey Model) : 3.7121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4425
Biowin6 (MITI Non-Linear Model): 0.4131
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3848
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): 0.6 Pa (0.0045 mm Hg)
Log Koa (Koawin est ): 8.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5E-006
Octanol/air (Koa) model: 0.000185
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000181
Mackay model : 0.0004
Octanol/air (Koa) model: 0.0146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.2824 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.898 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00029 (Junge-Pankow, Mackay avg)
0.0146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 91.77 L/kg (MCI method)
Log Koc: 1.963 (MCI method)
Koc : 47.51 L/kg (Kow method)
Log Koc: 1.677 (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 = 0.406 (BCF = 2.545 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6646 days (HL = 0.02165 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.177 (BCF = 1.504)
Log BAF Arnot-Gobas method (upper trophic) = 0.177 (BAF = 1.504)
log Kow used: 1.12 (estimated)
Volatilization from Water:
Henry LC: 6.43E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.181E+006 hours (4.92E+004 days)
Half-Life from Model Lake : 1.288E+007 hours (5.368E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.0116 5.8 1000
Water 19.8 360 1000
Soil 80.1 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 733 hr