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CAS Number: 103-65-1
SMILES : c(cccc1)(c1)CCC
CHEM : Benzene, propyl-
MOL FOR: C9 H12
MOL WT : 120.20
------------------------------ 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) = 3.52
Log Kow (Exper. database match) = 3.69
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 169.98 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.61 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 348 (Mean VP of Antoine & Grain methods)
MP (exp database): -99.5 deg C
BP (exp database): 159.2 deg C
VP (exp database): 3.42E+00 mm Hg (4.56E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 70.73
log Kow used: 3.69 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 52.2 mg/L (25 deg C)
Exper. Ref: TEWARI,YB ET AL. (1982A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51.823 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-002 atm-m3/mole (1.06E+003 Pa-m3/mole)
Group Method: 1.25E-002 atm-m3/mole (1.27E+003 Pa-m3/mole)
Exper Database: 1.05E-02 atm-m3/mole (1.06E+003 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: 5.836E-003 atm-m3/mole (5.913E+002 Pa-m3/mole)
VP: 2.61 mm Hg (source: MPBPVP)
WS: 70.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (exp database)
Log Kaw used: -0.367 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.057
Log Koa (experimental database): 4.090
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8731
Biowin2 (Non-Linear Model) : 0.9754
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8807 (weeks )
Biowin4 (Primary Survey Model) : 3.6107 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3898
Biowin6 (MITI Non-Linear Model): 0.4952
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4017
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7627
BioHC Half-Life (days) : 5.7897
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 456 Pa (3.42 mm Hg)
Log Koa (Exp database): 4.090
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.58E-009
Octanol/air (Koa) model: 3.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.38E-007
Mackay model : 5.26E-007
Octanol/air (Koa) model: 2.42E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3100 E-12 cm3/molecule-sec
Half-Life = 1.463 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.558 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.82E-007 (Junge-Pankow, Mackay avg)
2.42E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 813.1 L/kg (MCI method)
Log Koc: 2.910 (MCI method)
Koc : 1593 L/kg (Kow method)
Log Koc: 3.202 (Kow method)
Experimental Log Koc: 2.87 (database)
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 = 2.102 (BCF = 126.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2994 days (HL = 0.5019 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.177 (BCF = 150.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.177 (BAF = 150.2)
log Kow used: 3.69 (expkow database)
Volatilization from Water:
Henry LC: 0.0105 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.18 hours
Half-Life from Model Lake : 104.8 hours (4.367 days)
Removal In Wastewater Treatment:
Total removal: 82.26 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 11.63 percent
Total to Air: 70.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.8 42.8 1000
Water 31.5 360 1000
Soil 53.8 720 1000
Sediment 0.93 3.24e+003 0
Persistence Time: 198 hr