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CAS Number:
SMILES : OCCCCC1=CCCC1
CHEM :
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 232.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00966 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.29 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 705.3
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1341.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-005 atm-m3/mole (1.21E+000 Pa-m3/mole)
Group Method: 2.08E-006 atm-m3/mole (2.11E-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: 2.527E-006 atm-m3/mole (2.561E-001 Pa-m3/mole)
VP: 0.00966 mm Hg (source: MPBPVP)
WS: 705 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -3.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8395
Biowin2 (Non-Linear Model) : 0.8943
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0493 (weeks )
Biowin4 (Primary Survey Model) : 3.7749 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7191
Biowin6 (MITI Non-Linear Model): 0.8741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6392
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): 1.21 Pa (0.00904 mm Hg)
Log Koa (Koawin est ): 6.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.49E-006
Octanol/air (Koa) model: 5.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.99E-005
Mackay model : 0.000199
Octanol/air (Koa) model: 4.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.4106 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.318 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000144 (Junge-Pankow, Mackay avg)
4.33E-005 (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 : 154.8 L/kg (Kow method)
Log Koc: 2.190 (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 = 1.663 (BCF = 46.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5441 days (HL = 0.2857 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.756 (BCF = 57.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.756 (BAF = 57.06)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 334.5 hours (13.94 days)
Half-Life from Model Lake : 3749 hours (156.2 days)
Removal In Wastewater Treatment:
Total removal: 6.06 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.82 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0596 0.515 1000
Water 29.5 360 1000
Soil 70.3 720 1000
Sediment 0.14 3.24e+003 0
Persistence Time: 426 hr