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CAS Number: 4448-75-3
SMILES : C1(CO)CCCCCC1
CHEM :
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 211.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0373 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.98 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1752
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8088.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.63E-006 atm-m3/mole (8.74E-001 Pa-m3/mole)
Group Method: 5.35E-006 atm-m3/mole (5.42E-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: 3.592E-006 atm-m3/mole (3.639E-001 Pa-m3/mole)
VP: 0.0373 mm Hg (source: MPBPVP)
WS: 1.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -3.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.072
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8452
Biowin2 (Non-Linear Model) : 0.9094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0758 (weeks )
Biowin4 (Primary Survey Model) : 3.7922 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6721
Biowin6 (MITI Non-Linear Model): 0.8246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3142
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): 4.51 Pa (0.0338 mm Hg)
Log Koa (Koawin est ): 6.072
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.66E-007
Octanol/air (Koa) model: 2.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-005
Mackay model : 5.33E-005
Octanol/air (Koa) model: 2.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2492 E-12 cm3/molecule-sec
Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.899 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.86E-005 (Junge-Pankow, Mackay avg)
2.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.1 L/kg (MCI method)
Log Koc: 1.592 (MCI method)
Koc : 91.8 L/kg (Kow method)
Log Koc: 1.963 (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 = 1.395 (BCF = 24.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5080 days (HL = 0.3104 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.509 (BCF = 32.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.509 (BAF = 32.32)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 5.35E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 125.1 hours (5.211 days)
Half-Life from Model Lake : 1459 hours (60.81 days)
Removal In Wastewater Treatment:
Total removal: 3.78 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.37 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.57 15.8 1000
Water 31.8 360 1000
Soil 66.5 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 414 hr