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CAS Num: 000122-97-4
SMILES : OCCCc(cccc1)c1
CHEM : Benzenepropanol
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ 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) = 2.06
Log Kow (Exper. database match) = 1.88
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00848 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.13 (Mean VP of Antoine & Grain methods)
MP (exp database): <-18 deg C
BP (exp database): 235 deg C
VP (exp database): 1.99E-02 mm Hg (2.65E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6969
log Kow used: 1.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5680 mg/L (25 deg C)
Exper. Ref: VALVANI,SC ET AL. (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3432.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.83E-007 atm-m3/mole (3.88E-002 Pa-m3/mole)
Group Method: 1.44E-007 atm-m3/mole (1.46E-002 Pa-m3/mole)
Exper Database: 2.03E-07 atm-m3/mole (2.06E-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: 2.181E-007 atm-m3/mole (2.210E-002 Pa-m3/mole)
VP: 0.00848 mm Hg (source: MPBPVP)
WS: 6.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (exp database)
Log Kaw used: -5.081 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0242
Biowin2 (Non-Linear Model) : 0.9897
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0053 (weeks )
Biowin4 (Primary Survey Model) : 3.7171 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5523
Biowin6 (MITI Non-Linear Model): 0.7177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6401
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): 2.65 Pa (0.0199 mm Hg)
Log Koa (Koawin est ): 6.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-006
Octanol/air (Koa) model: 2.24E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.08E-005
Mackay model : 9.04E-005
Octanol/air (Koa) model: 0.000179
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.5678 E-12 cm3/molecule-sec
Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.096 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.56E-005 (Junge-Pankow, Mackay avg)
0.000179 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.26 L/kg (MCI method)
Log Koc: 1.853 (MCI method)
Koc : 35.77 L/kg (Kow method)
Log Koc: 1.554 (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 = 0.652 (BCF = 4.486 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1792 days (HL = 0.06619 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.761 (BCF = 5.769)
Log BAF Arnot-Gobas method (upper trophic) = 0.761 (BAF = 5.769)
log Kow used: 1.88 (expkow database)
Volatilization from Water:
Henry LC: 2.03E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3367 hours (140.3 days)
Half-Life from Model Lake : 3.683E+004 hours (1535 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 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 1.23 22.2 1000
Water 26.2 360 1000
Soil 72.4 720 1000
Sediment 0.124 3.24e+003 0
Persistence Time: 507 hr