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CAS Number: 136167-44-7
SMILES : COc1ccccc1OCCCO
CHEM :
MOL FOR: C10 H14 O3
MOL WT : 182.22
------------------------------ 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) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.35E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0111 (Modified Grain method)
Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)
: 0.0268 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.792e+004
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3409.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-009 atm-m3/mole (1.23E-004 Pa-m3/mole)
Group Method: 7.73E-008 atm-m3/mole (7.84E-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: 1.117E-009 atm-m3/mole (1.132E-004 Pa-m3/mole)
VP: 8.35E-005 mm Hg (source: MPBPVP)
WS: 1.79E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -7.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0833
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8402 (weeks )
Biowin4 (Primary Survey Model) : 3.8685 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9032
Biowin6 (MITI Non-Linear Model): 0.9372
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9416
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): 0.0268 Pa (0.000201 mm Hg)
Log Koa (Koawin est ): 8.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000112
Octanol/air (Koa) model: 7.18E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00403
Mackay model : 0.00888
Octanol/air (Koa) model: 0.00571
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.6203 E-12 cm3/molecule-sec
Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.707 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00645 (Junge-Pankow, Mackay avg)
0.00571 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.78 L/kg (MCI method)
Log Koc: 1.250 (MCI method)
Koc : 18.5 L/kg (Kow method)
Log Koc: 1.267 (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 = 0.174 (BCF = 1.492 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8941 days (HL = 0.1276 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.331 (BCF = 2.143)
Log BAF Arnot-Gobas method (upper trophic) = 0.331 (BAF = 2.143)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 7.73E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.023E+004 hours (426.1 days)
Half-Life from Model Lake : 1.117E+005 hours (4653 days)
Removal In Wastewater Treatment:
Total removal: 1.91 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 0.549 7.42 1000
Water 33.3 360 1000
Soil 66.1 720 1000
Sediment 0.0857 3.24e+003 0
Persistence Time: 459 hr