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CAS Number: 39236-85-6
SMILES : Oc1c(CCCCCC)ccc(C)c1
CHEM :
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 5.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000254 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0338 (Modified Grain method)
Subcooled liquid VP: 0.000801 mm Hg (25 deg C, Mod-Grain method)
: 0.107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.636
log Kow used: 5.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.215 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-006 atm-m3/mole (2.85E-001 Pa-m3/mole)
Group Method: 4.66E-006 atm-m3/mole (4.72E-001 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: 7.442E-006 atm-m3/mole (7.541E-001 Pa-m3/mole)
VP: 0.000254 mm Hg (source: MPBPVP)
WS: 8.64 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.06 (KowWin est)
Log Kaw used: -3.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9896
Biowin2 (Non-Linear Model) : 0.9850
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9792 (weeks )
Biowin4 (Primary Survey Model) : 3.7420 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4128
Biowin6 (MITI Non-Linear Model): 0.4361
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1564
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): 0.107 Pa (0.000801 mm Hg)
Log Koa (Koawin est ): 8.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-005
Octanol/air (Koa) model: 0.000244
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00101
Mackay model : 0.00224
Octanol/air (Koa) model: 0.0192
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.9787 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.136 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00163 (Junge-Pankow, Mackay avg)
0.0192 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.035E+004 L/kg (MCI method)
Log Koc: 4.015 (MCI method)
Koc : 7777 L/kg (Kow method)
Log Koc: 3.891 (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 = 3.008 (BCF = 1017 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2671 days (HL = 0.5407 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.344 (BCF = 220.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.345 (BAF = 221.2)
log Kow used: 5.06 (estimated)
Volatilization from Water:
Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 175.6 hours (7.318 days)
Half-Life from Model Lake : 2032 hours (84.68 days)
Removal In Wastewater Treatment:
Total removal: 79.53 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.80 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.218 2.27 1000
Water 22.4 360 1000
Soil 70.5 720 1000
Sediment 6.86 3.24e+003 0
Persistence Time: 491 hr