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CAS Num: 005406-18-8
SMILES : OCCCc1ccc(OC)cc1
CHEM :
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 277.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000549 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0732 (Modified Grain method)
MP (exp database): 26 deg C
Subcooled liquid VP: 0.00056 mm Hg (25 deg C, Mod-Grain method)
: 0.0747 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3092
log Kow used: 2.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1971.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-008 atm-m3/mole (2.30E-003 Pa-m3/mole)
Group Method: 1.17E-007 atm-m3/mole (1.19E-002 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: 3.883E-008 atm-m3/mole (3.935E-003 Pa-m3/mole)
VP: 0.000549 mm Hg (source: MPBPVP)
WS: 3.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (KowWin est)
Log Kaw used: -6.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.172
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0137
Biowin2 (Non-Linear Model) : 0.9900
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8588 (weeks )
Biowin4 (Primary Survey Model) : 3.7460 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6504
Biowin6 (MITI Non-Linear Model): 0.7839
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6158
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): 0.0747 Pa (0.00056 mm Hg)
Log Koa (Koawin est ): 8.172
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E-005
Octanol/air (Koa) model: 3.65E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00145
Mackay model : 0.0032
Octanol/air (Koa) model: 0.00291
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.7511 E-12 cm3/molecule-sec
Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.803 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00233 (Junge-Pankow, Mackay avg)
0.00291 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.66 L/kg (MCI method)
Log Koc: 1.660 (MCI method)
Koc : 56.66 L/kg (Kow method)
Log Koc: 1.753 (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 = 0.822 (BCF = 6.644 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6642 days (HL = 0.2167 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.095 (BCF = 12.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.095 (BAF = 12.44)
log Kow used: 2.14 (estimated)
Volatilization from Water:
Henry LC: 1.17E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6453 hours (268.9 days)
Half-Life from Model Lake : 7.05E+004 hours (2938 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.584 7.61 1000
Water 28.9 360 1000
Soil 70.4 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 473 hr