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CAS Number: 148081-72-5
SMILES : O(c1c(c(c(O)c(c1)C)C)C)CCCCCC
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 337.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00148 (Modified Grain method)
Subcooled liquid VP: 7.33E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00978 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.475
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9699 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-007 atm-m3/mole (1.86E-002 Pa-m3/mole)
Group Method: 3.54E-006 atm-m3/mole (3.58E-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: 2.340E-006 atm-m3/mole (2.371E-001 Pa-m3/mole)
VP: 1.11E-005 mm Hg (source: MPBPVP)
WS: 1.48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.69 (KowWin est)
Log Kaw used: -5.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.814
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1552
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7489 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6870 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6485
Biowin6 (MITI Non-Linear Model): 0.6731
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3833
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): 0.00977 Pa (7.33E-005 mm Hg)
Log Koa (Koawin est ): 10.814
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000307
Octanol/air (Koa) model: 0.016
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.011
Mackay model : 0.024
Octanol/air (Koa) model: 0.561
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.3990 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.921 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0175 (Junge-Pankow, Mackay avg)
0.561 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.08E+004 L/kg (MCI method)
Log Koc: 4.033 (MCI method)
Koc : 1.973E+004 L/kg (Kow method)
Log Koc: 4.295 (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 = 3.422 (BCF = 2642 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4247 days (HL = 0.3761 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.162 (BCF = 145.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.164 (BAF = 145.9)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 3.54E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 255.8 hours (10.66 days)
Half-Life from Model Lake : 2920 hours (121.7 days)
Removal In Wastewater Treatment:
Total removal: 90.26 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.49 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 0.0758 1.84 1000
Water 15.5 900 1000
Soil 74.9 1.8e+003 1000
Sediment 9.49 8.1e+003 0
Persistence Time: 1.15e+003 hr