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CAS Number: 705-76-0
SMILES : OCc1cc(OC)cc(OC)c1
CHEM :
MOL FOR: C9 H12 O3
MOL WT : 168.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000244 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0326 (Modified Grain method)
Subcooled liquid VP: 0.000539 mm Hg (25 deg C, Mod-Grain method)
: 0.0718 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.781e+004
log Kow used: 1.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11131 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-010 atm-m3/mole (7.71E-005 Pa-m3/mole)
Group Method: 3.08E-008 atm-m3/mole (3.12E-003 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: 3.032E-009 atm-m3/mole (3.072E-004 Pa-m3/mole)
VP: 0.000244 mm Hg (source: MPBPVP)
WS: 1.78E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.24 (KowWin est)
Log Kaw used: -7.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0900
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8712 (weeks )
Biowin4 (Primary Survey Model) : 3.8888 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7331
Biowin6 (MITI Non-Linear Model): 0.8312
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8721
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): 0.0719 Pa (0.000539 mm Hg)
Log Koa (Koawin est ): 8.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-005
Octanol/air (Koa) model: 0.000137
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00151
Mackay model : 0.00333
Octanol/air (Koa) model: 0.0108
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.0682 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00242 (Junge-Pankow, Mackay avg)
0.0108 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 20.48 L/kg (Kow method)
Log Koc: 1.311 (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 = 0.228 (BCF = 1.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2633 days (HL = 0.05453 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.321 (BCF = 2.095)
Log BAF Arnot-Gobas method (upper trophic) = 0.321 (BAF = 2.095)
log Kow used: 1.24 (estimated)
Volatilization from Water:
Henry LC: 3.08E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.465E+004 hours (1027 days)
Half-Life from Model Lake : 2.691E+005 hours (1.121E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.129 1.25 1000
Water 37.8 360 1000
Soil 61.9 720 1000
Sediment 0.0852 3.24e+003 0
Persistence Time: 412 hr