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CAS Number: 18979-65-2
SMILES : Oc1cc(O)c(CCCCCCC)cc1
CHEM :
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ 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) = 4.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.12E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000415 (Modified Grain method)
Subcooled liquid VP: 2.45E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00327 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.54
log Kow used: 4.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 104.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-010 atm-m3/mole (3.57E-005 Pa-m3/mole)
Group Method: 7.56E-010 atm-m3/mole (7.66E-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: 4.163E-008 atm-m3/mole (4.218E-003 Pa-m3/mole)
VP: 3.12E-006 mm Hg (source: MPBPVP)
WS: 20.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.53 (KowWin est)
Log Kaw used: -7.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0431
Biowin2 (Non-Linear Model) : 0.9865
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0751 (weeks )
Biowin4 (Primary Survey Model) : 3.8271 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4373
Biowin6 (MITI Non-Linear Model): 0.4730
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3221
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): 0.00327 Pa (2.45E-005 mm Hg)
Log Koa (Koawin est ): 12.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000918
Octanol/air (Koa) model: 0.578
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0321
Mackay model : 0.0684
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 208.3971 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.616 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0503 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.51E+004 L/kg (MCI method)
Log Koc: 4.179 (MCI method)
Koc : 5814 L/kg (Kow method)
Log Koc: 3.764 (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 = 2.654 (BCF = 450.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0124 days (HL = 0.09719 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.619 (BCF = 41.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.619 (BAF = 41.55)
log Kow used: 4.53 (estimated)
Volatilization from Water:
Henry LC: 7.56E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.118E+006 hours (4.657E+004 days)
Half-Life from Model Lake : 1.219E+007 hours (5.081E+005 days)
Removal In Wastewater Treatment:
Total removal: 57.60 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 57.07 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 0.0115 1.23 1000
Water 15.3 360 1000
Soil 77.9 720 1000
Sediment 6.77 3.24e+003 0
Persistence Time: 782 hr