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CAS Num: 025634-93-9
SMILES : OCCCCCc1cc(ccc1)C
CHEM : Benzenepentanol, .beta.-methyl-
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ 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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 292.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000116 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0154 (Modified Grain method)
Subcooled liquid VP: 0.000216 mm Hg (25 deg C, Mod-Grain method)
: 0.0289 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 157
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 113.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-007 atm-m3/mole (7.55E-002 Pa-m3/mole)
Group Method: 3.08E-007 atm-m3/mole (3.12E-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: 1.733E-007 atm-m3/mole (1.756E-002 Pa-m3/mole)
VP: 0.000116 mm Hg (source: MPBPVP)
WS: 157 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -4.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.106
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9307
Biowin2 (Non-Linear Model) : 0.9399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8155 (weeks )
Biowin4 (Primary Survey Model) : 3.5829 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5592
Biowin6 (MITI Non-Linear Model): 0.6823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1975
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): 0.0288 Pa (0.000216 mm Hg)
Log Koa (Koawin est ): 8.106
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000104
Octanol/air (Koa) model: 3.13E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00375
Mackay model : 0.00826
Octanol/air (Koa) model: 0.0025
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3334 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.747 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00601 (Junge-Pankow, Mackay avg)
0.0025 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 379.7 L/kg (MCI method)
Log Koc: 2.579 (MCI method)
Koc : 315.8 L/kg (Kow method)
Log Koc: 2.499 (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 = 1.778 (BCF = 60.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2863 days (HL = 0.5172 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.152 (BCF = 142)
Log BAF Arnot-Gobas method (upper trophic) = 2.152 (BAF = 142)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 3.08E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2539 hours (105.8 days)
Half-Life from Model Lake : 2.782E+004 hours (1159 days)
Removal In Wastewater Treatment:
Total removal: 15.26 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.04 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 0.855 11.5 1000
Water 24.1 360 1000
Soil 74.7 720 1000
Sediment 0.378 3.24e+003 0
Persistence Time: 494 hr